# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_12067
_database_code_depnum_ccdc_archive 'CCDC 1586954'
_audit_update_record             
;
2018-08-01 deposited with the CCDC.
2018-08-07 downloaded from the CCDC.
;
_vrf_PLAT410_I                   
;
PROBLEM: Short Intra H...H Contact  H12      ..H15 
RESPONSE: ...residual electron density present at
positions H12 and H15 respectively.
;



_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H29 Cl N2 Pd'
_chemical_formula_sum            'C29 H29 Cl N2 Pd'
_chemical_formula_weight         547.39

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'
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           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.763(2)
_cell_length_b                   14.505(3)
_cell_length_c                   16.773(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.290(4)
_cell_angle_gamma                90
_cell_volume                     2356.1(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    863
_cell_measurement_theta_min      2.823
_cell_measurement_theta_max      28.448

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_F_000             1120
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    0.922
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.719
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_process_details   
;
absorption correction based on 0.1019 refelections(SADABS);Rint 0.1019 
before correction and 0.0373 after.
;

_exptl_absorpt_special_details   
;
The crystal data was v weak due to crystal quality.
;


_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex 2000 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17994
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.863
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4623
_reflns_number_gt                3881
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0348P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4623
_refine_ls_number_parameters     303
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0354
_refine_ls_wR_factor_ref         0.0758
_refine_ls_wR_factor_gt          0.0724
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_restrained_S_all      0.996
_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_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 0.78483(2) 0.34330(2) 0.13134(2) 0.02290(8) Uani 1 1 d . . . . .
Cl1 Cl 0.80749(8) 0.25857(5) 0.25001(4) 0.03262(18) Uani 1 1 d . . . . .
N1 N 0.9171(2) 0.25181(16) 0.08076(13) 0.0242(5) Uani 1 1 d . . . . .
N2 N 0.8043(2) 0.41191(15) 0.02872(13) 0.0243(5) Uani 1 1 d . . . . .
C1 C 0.9571(3) 0.16185(19) 0.11358(16) 0.0253(6) Uani 1 1 d . . . . .
C2 C 0.8678(3) 0.0873(2) 0.09255(16) 0.0278(7) Uani 1 1 d . . . . .
C3 C 0.8992(3) 0.0047(2) 0.13291(17) 0.0321(7) Uani 1 1 d . . . . .
H3 H 0.839447 -0.046563 0.121341 0.039 Uiso 1 1 calc R U . . .
C4 C 1.0140(3) -0.0051(2) 0.18914(18) 0.0347(7) Uani 1 1 d . . . . .
H4 H 1.033026 -0.062393 0.215691 0.042 Uiso 1 1 calc R U . . .
C5 C 1.1012(3) 0.0694(2) 0.20653(17) 0.0333(7) Uani 1 1 d . . . . .
H5 H 1.180888 0.062335 0.244891 0.040 Uiso 1 1 calc R U . . .
C6 C 1.0751(3) 0.15394(19) 0.16929(17) 0.0275(7) Uani 1 1 d . . . . .
C7 C 0.9436(3) 0.2764(2) 0.01096(16) 0.0267(6) Uani 1 1 d . . . . .
C8 C 1.0238(3) 0.2192(2) -0.04148(18) 0.0368(8) Uani 1 1 d . . . . .
H8A H 1.048510 0.160235 -0.014931 0.055 Uiso 1 1 calc R U . . .
H8B H 1.108047 0.252099 -0.050666 0.055 Uiso 1 1 calc R U . . .
H8C H 0.967210 0.207827 -0.093088 0.055 Uiso 1 1 calc R U . . .
C9 C 0.8885(3) 0.3665(2) -0.01818(17) 0.0272(7) Uani 1 1 d . . . . .
C10 C 0.9218(3) 0.4027(2) -0.08920(17) 0.0323(7) Uani 1 1 d . . . . .
H10 H 0.978492 0.369488 -0.121242 0.039 Uiso 1 1 calc R U . . .
C11 C 0.8702(4) 0.4885(2) -0.11244(19) 0.0423(9) Uani 1 1 d . . . . .
H11 H 0.892954 0.516322 -0.160322 0.051 Uiso 1 1 calc R U . . .
C12 C 0.7867(4) 0.5326(2) -0.0660(2) 0.0449(9) Uani 1 1 d . . . . .
H12 H 0.762269 0.591739 -0.077323 0.054 Uiso 1 1 d R U . . .
C13 C 0.7525(3) 0.4949(2) 0.00608(17) 0.0272(7) Uani 1 1 d . . . . .
C14 C 0.6575(3) 0.5467(2) 0.05335(18) 0.0304(7) Uani 1 1 d . . . . .
C15 C 0.6115(4) 0.6324(2) 0.0225(2) 0.0475(9) Uani 1 1 d . . . . .
H15 H 0.645040 0.654063 -0.017709 0.057 Uiso 1 1 d R U . . .
C16 C 0.5172(4) 0.6874(3) 0.0567(2) 0.0537(10) Uani 1 1 d . . . . .
H16 H 0.490036 0.745390 0.033635 0.064 Uiso 1 1 calc R U . . .
C17 C 0.4651(3) 0.6579(2) 0.1223(2) 0.0417(8) Uani 1 1 d . . . . .
H17 H 0.400828 0.695145 0.145750 0.050 Uiso 1 1 calc R U . . .
C18 C 0.5050(3) 0.5722(2) 0.15664(19) 0.0333(7) Uani 1 1 d . . . . .
C19 C 0.6049(3) 0.5140(2) 0.12385(17) 0.0283(7) Uani 1 1 d . . . . .
C20 C 0.6427(3) 0.42861(19) 0.16394(17) 0.0264(6) Uani 1 1 d . . . . .
C21 C 0.5731(3) 0.4032(2) 0.22727(18) 0.0350(7) Uani 1 1 d . . . . .
H21 H 0.593812 0.345070 0.252019 0.042 Uiso 1 1 calc R U . . .
C22 C 0.4735(3) 0.4588(2) 0.2569(2) 0.0420(8) Uani 1 1 d . . . . .
H22 H 0.428069 0.437911 0.300362 0.050 Uiso 1 1 calc R U . . .
C23 C 0.4419(3) 0.5426(2) 0.2232(2) 0.0401(8) Uani 1 1 d . . . . .
H23 H 0.377075 0.581290 0.244541 0.048 Uiso 1 1 calc R U . . .
C24 C 0.7438(3) 0.0951(2) 0.02898(18) 0.0337(7) Uani 1 1 d . . . . .
H24 H 0.751682 0.154894 0.000177 0.040 Uiso 1 1 calc R U . . .
C25 C 0.6110(3) 0.0980(3) 0.0668(2) 0.0441(9) Uani 1 1 d . . . . .
H25A H 0.602863 0.041599 0.098101 0.066 Uiso 1 1 calc R U . . .
H25B H 0.532193 0.102459 0.024556 0.066 Uiso 1 1 calc R U . . .
H25C H 0.611972 0.151685 0.102347 0.066 Uiso 1 1 calc R U . . .
C26 C 0.7419(4) 0.0177(3) -0.0332(2) 0.0607(11) Uani 1 1 d . . . . .
H26A H 0.831173 0.015401 -0.054022 0.091 Uiso 1 1 calc R U . . .
H26B H 0.668483 0.029466 -0.077528 0.091 Uiso 1 1 calc R U . . .
H26C H 0.724788 -0.041347 -0.007823 0.091 Uiso 1 1 calc R U . . .
C27 C 1.1738(3) 0.2336(2) 0.18736(17) 0.0318(7) Uani 1 1 d . . . . .
H27 H 1.131699 0.288975 0.158445 0.038 Uiso 1 1 calc R U . . .
C28 C 1.1987(3) 0.2566(2) 0.27635(18) 0.0415(8) Uani 1 1 d . . . . .
H28A H 1.110978 0.273116 0.295202 0.062 Uiso 1 1 calc R U . . .
H28B H 1.262938 0.308626 0.284924 0.062 Uiso 1 1 calc R U . . .
H28C H 1.238386 0.202882 0.306352 0.062 Uiso 1 1 calc R U . . .
C29 C 1.3111(3) 0.2132(2) 0.15464(19) 0.0396(8) Uani 1 1 d . . . . .
H29A H 1.353101 0.157639 0.180570 0.059 Uiso 1 1 calc R U . . .
H29B H 1.374035 0.265504 0.166106 0.059 Uiso 1 1 calc R U . . .
H29C H 1.293658 0.203378 0.096426 0.059 Uiso 1 1 calc R U . . .


_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 C20 1.987(3) . ?
Pd1 N2 2.018(2) . ?
Pd1 N1 2.104(2) . ?
Pd1 Cl1 2.3259(8) . ?
N1 C7 1.282(3) . ?
N1 C1 1.450(3) . ?
N2 C13 1.342(3) . ?
N2 C9 1.376(4) . ?
C1 C6 1.393(4) . ?
C1 C2 1.406(4) . ?
C2 C3 1.390(4) . ?
C2 C24 1.513(4) . ?
C3 C4 1.378(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(4) . ?
C5 H5 0.9500 . ?
C6 C27 1.510(4) . ?
C7 C9 1.473(4) . ?
C7 C8 1.500(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.377(4) . ?
C10 C11 1.380(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.357(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.405(4) . ?
C12 H12 0.9045 . ?
C13 C14 1.497(4) . ?
C14 C15 1.399(4) . ?
C14 C19 1.429(4) . ?
C15 C16 1.396(5) . ?
C15 H15 0.8462 . ?
C16 C17 1.339(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.405(4) . ?
C17 H17 0.9500 . ?
C18 C23 1.408(4) . ?
C18 C19 1.449(4) . ?
C19 C20 1.435(4) . ?
C20 C21 1.382(4) . ?
C21 C22 1.402(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.359(4) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.515(4) . ?
C24 C26 1.531(4) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.519(4) . ?
C27 C29 1.540(4) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 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
C20 Pd1 N2 94.14(11) . . ?
C20 Pd1 N1 171.71(10) . . ?
N2 Pd1 N1 80.68(9) . . ?
C20 Pd1 Cl1 95.02(9) . . ?
N2 Pd1 Cl1 168.96(7) . . ?
N1 Pd1 Cl1 90.87(6) . . ?
C7 N1 C1 121.4(2) . . ?
C7 N1 Pd1 113.46(19) . . ?
C1 N1 Pd1 124.32(17) . . ?
C13 N2 C9 119.9(2) . . ?
C13 N2 Pd1 127.66(19) . . ?
C9 N2 Pd1 112.32(18) . . ?
C6 C1 C2 122.6(3) . . ?
C6 C1 N1 119.2(2) . . ?
C2 C1 N1 118.0(3) . . ?
C3 C2 C1 116.7(3) . . ?
C3 C2 C24 121.0(3) . . ?
C1 C2 C24 122.3(3) . . ?
C4 C3 C2 122.2(3) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C3 C4 C5 119.3(3) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C4 C5 C6 121.5(3) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 117.7(3) . . ?
C5 C6 C27 120.7(3) . . ?
C1 C6 C27 121.6(3) . . ?
N1 C7 C9 116.3(3) . . ?
N1 C7 C8 124.2(3) . . ?
C9 C7 C8 119.5(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 C10 122.4(3) . . ?
N2 C9 C7 117.0(2) . . ?
C10 C9 C7 120.6(3) . . ?
C9 C10 C11 118.0(3) . . ?
C9 C10 H10 121.0 . . ?
C11 C10 H10 121.0 . . ?
C12 C11 C10 119.1(3) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C11 C12 C13 122.4(3) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 117.7 . . ?
N2 C13 C12 118.1(3) . . ?
N2 C13 C14 122.5(3) . . ?
C12 C13 C14 119.4(3) . . ?
C15 C14 C19 118.0(3) . . ?
C15 C14 C13 116.2(3) . . ?
C19 C14 C13 125.7(3) . . ?
C16 C15 C14 123.6(3) . . ?
C16 C15 H15 117.3 . . ?
C14 C15 H15 119.1 . . ?
C17 C16 C15 119.7(3) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C18 120.3(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C23 117.9(3) . . ?
C17 C18 C19 121.7(3) . . ?
C23 C18 C19 120.4(3) . . ?
C14 C19 C20 125.2(3) . . ?
C14 C19 C18 116.8(3) . . ?
C20 C19 C18 118.0(3) . . ?
C21 C20 C19 117.9(3) . . ?
C21 C20 Pd1 118.3(2) . . ?
C19 C20 Pd1 123.8(2) . . ?
C20 C21 C22 123.3(3) . . ?
C20 C21 H21 118.3 . . ?
C22 C21 H21 118.3 . . ?
C23 C22 C21 119.9(3) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C18 120.2(3) . . ?
C22 C23 H23 119.9 . . ?
C18 C23 H23 119.9 . . ?
C2 C24 C25 111.0(2) . . ?
C2 C24 C26 111.3(3) . . ?
C25 C24 C26 111.6(3) . . ?
C2 C24 H24 107.6 . . ?
C25 C24 H24 107.6 . . ?
C26 C24 H24 107.6 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C6 C27 C28 112.6(3) . . ?
C6 C27 C29 110.1(2) . . ?
C28 C27 C29 110.7(3) . . ?
C6 C27 H27 107.7 . . ?
C28 C27 H27 107.7 . . ?
C29 C27 H27 107.7 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 N1 C1 C6 100.5(3) . . . . ?
Pd1 N1 C1 C6 -90.3(3) . . . . ?
C7 N1 C1 C2 -84.8(3) . . . . ?
Pd1 N1 C1 C2 84.5(3) . . . . ?
C6 C1 C2 C3 2.8(4) . . . . ?
N1 C1 C2 C3 -171.8(2) . . . . ?
C6 C1 C2 C24 -176.9(3) . . . . ?
N1 C1 C2 C24 8.5(4) . . . . ?
C1 C2 C3 C4 -1.9(4) . . . . ?
C24 C2 C3 C4 177.8(3) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
C3 C4 C5 C6 0.7(5) . . . . ?
C4 C5 C6 C1 0.2(4) . . . . ?
C4 C5 C6 C27 -178.2(3) . . . . ?
C2 C1 C6 C5 -2.0(4) . . . . ?
N1 C1 C6 C5 172.5(2) . . . . ?
C2 C1 C6 C27 176.4(3) . . . . ?
N1 C1 C6 C27 -9.1(4) . . . . ?
C1 N1 C7 C9 175.5(2) . . . . ?
Pd1 N1 C7 C9 5.2(3) . . . . ?
C1 N1 C7 C8 -3.6(4) . . . . ?
Pd1 N1 C7 C8 -173.9(2) . . . . ?
C13 N2 C9 C10 -0.7(4) . . . . ?
Pd1 N2 C9 C10 -176.9(2) . . . . ?
C13 N2 C9 C7 179.0(2) . . . . ?
Pd1 N2 C9 C7 2.7(3) . . . . ?
N1 C7 C9 N2 -5.5(4) . . . . ?
C8 C7 C9 N2 173.7(3) . . . . ?
N1 C7 C9 C10 174.2(3) . . . . ?
C8 C7 C9 C10 -6.6(4) . . . . ?
N2 C9 C10 C11 1.4(4) . . . . ?
C7 C9 C10 C11 -178.3(3) . . . . ?
C9 C10 C11 C12 -1.7(5) . . . . ?
C10 C11 C12 C13 1.3(5) . . . . ?
C9 N2 C13 C12 0.2(4) . . . . ?
Pd1 N2 C13 C12 175.8(2) . . . . ?
C9 N2 C13 C14 178.4(3) . . . . ?
Pd1 N2 C13 C14 -5.9(4) . . . . ?
C11 C12 C13 N2 -0.5(5) . . . . ?
C11 C12 C13 C14 -178.8(3) . . . . ?
N2 C13 C14 C15 -179.9(3) . . . . ?
C12 C13 C14 C15 -1.7(4) . . . . ?
N2 C13 C14 C19 -3.6(4) . . . . ?
C12 C13 C14 C19 174.6(3) . . . . ?
C19 C14 C15 C16 0.0(5) . . . . ?
C13 C14 C15 C16 176.6(3) . . . . ?
C14 C15 C16 C17 -0.7(6) . . . . ?
C15 C16 C17 C18 0.0(6) . . . . ?
C16 C17 C18 C23 -176.9(3) . . . . ?
C16 C17 C18 C19 1.3(5) . . . . ?
C15 C14 C19 C20 -179.0(3) . . . . ?
C13 C14 C19 C20 4.7(5) . . . . ?
C15 C14 C19 C18 1.3(4) . . . . ?
C13 C14 C19 C18 -175.0(3) . . . . ?
C17 C18 C19 C14 -2.0(4) . . . . ?
C23 C18 C19 C14 176.2(3) . . . . ?
C17 C18 C19 C20 178.3(3) . . . . ?
C23 C18 C19 C20 -3.5(4) . . . . ?
C14 C19 C20 C21 -174.3(3) . . . . ?
C18 C19 C20 C21 5.4(4) . . . . ?
C14 C19 C20 Pd1 3.7(4) . . . . ?
C18 C19 C20 Pd1 -176.6(2) . . . . ?
C19 C20 C21 C22 -3.6(5) . . . . ?
Pd1 C20 C21 C22 178.3(3) . . . . ?
C20 C21 C22 C23 -0.4(5) . . . . ?
C21 C22 C23 C18 2.5(5) . . . . ?
C17 C18 C23 C22 177.8(3) . . . . ?
C19 C18 C23 C22 -0.5(5) . . . . ?
C3 C2 C24 C25 74.2(4) . . . . ?
C1 C2 C24 C25 -106.1(3) . . . . ?
C3 C2 C24 C26 -50.8(4) . . . . ?
C1 C2 C24 C26 128.9(3) . . . . ?
C5 C6 C27 C28 -56.2(4) . . . . ?
C1 C6 C27 C28 125.4(3) . . . . ?
C5 C6 C27 C29 67.9(3) . . . . ?
C1 C6 C27 C29 -110.5(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C8 H8C Cl1 0.98 2.92 3.863(3) 160.6 4_565 yes

_refine_diff_density_max         0.605
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.093

####################################################################### 
# 
# 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_16046
_database_code_depnum_ccdc_archive 'CCDC 1586957'
_audit_update_record             
;
2018-08-01 deposited with the CCDC.
2018-08-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H30 Cl2 N2 Pd, 2(C H Cl3)'
_chemical_formula_sum            'C31 H32 Cl8 N2 Pd'
_chemical_formula_weight         822.58

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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   8.8725(12)
_cell_length_b                   12.8984(18)
_cell_length_c                   15.781(2)
_cell_angle_alpha                88.721(3)
_cell_angle_beta                 77.111(3)
_cell_angle_gamma                76.355(3)
_cell_volume                     1709.9(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    764
_cell_measurement_theta_min      2.488
_cell_measurement_theta_max      23.306

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_F_000             828
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    1.193
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.514
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_process_details   
;
absoprtion correction based on 2269 reflections(SADABS);Rint 0.1013 before
correction and 0.0578 after.
;
_exptl_absorpt_special_details   
;

The crystal data was v weak due to crystal quality.

;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex 2000 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13501
_diffrn_reflns_av_unetI/netI     0.2669
_diffrn_reflns_av_R_equivalents  0.1296
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.324
_diffrn_reflns_theta_max         25.995
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             6628
_reflns_number_gt                3065
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0336P)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         6628
_refine_ls_number_parameters     384
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1480
_refine_ls_R_factor_gt           0.0769
_refine_ls_wR_factor_ref         0.1514
_refine_ls_wR_factor_gt          0.1323
_refine_ls_goodness_of_fit_ref   0.835
_refine_ls_restrained_S_all      0.835
_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_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 0.71448(8) 0.69624(5) 0.71740(4) 0.0211(2) Uani 1 1 d . . . . .
Cl1 Cl 0.4978(2) 0.64727(18) 0.79768(14) 0.0330(6) Uani 1 1 d . . . . .
Cl2 Cl 0.5415(2) 0.82740(17) 0.66231(14) 0.0314(6) Uani 1 1 d . . . . .
N1 N 0.8648(7) 0.6031(5) 0.7815(4) 0.0190(16) Uani 1 1 d . . . . .
N2 N 0.9268(7) 0.7214(5) 0.6465(4) 0.0234(17) Uani 1 1 d . . . . .
C1 C 0.8165(9) 0.5355(6) 0.8519(5) 0.022(2) Uani 1 1 d . . . . .
C2 C 0.8160(9) 0.4317(6) 0.8305(5) 0.0205(19) Uani 1 1 d . . . . .
C3 C 0.7542(9) 0.3698(7) 0.8976(6) 0.028(2) Uani 1 1 d . . . . .
H3 H 0.750722 0.298833 0.885015 0.034 Uiso 1 1 calc R U . . .
C4 C 0.6977(9) 0.4117(7) 0.9825(6) 0.031(2) Uani 1 1 d . . . . .
H4 H 0.655045 0.369656 1.027537 0.037 Uiso 1 1 calc R U . . .
C5 C 0.7039(9) 0.5142(7) 1.0009(5) 0.025(2) Uani 1 1 d . . . . .
H5 H 0.665869 0.541374 1.059135 0.030 Uiso 1 1 calc R U . . .
C6 C 0.7634(9) 0.5790(6) 0.9375(5) 0.022(2) Uani 1 1 d . . . . .
C7 C 1.0083(10) 0.6170(6) 0.7627(5) 0.021(2) Uani 1 1 d . . . . .
C8 C 1.1336(9) 0.5625(6) 0.8098(5) 0.034(2) Uani 1 1 d . . . . .
H8A H 1.091223 0.513084 0.851282 0.051 Uiso 1 1 calc R U . . .
H8B H 1.164079 0.616164 0.841187 0.051 Uiso 1 1 calc R U . . .
H8C H 1.227074 0.522804 0.767757 0.051 Uiso 1 1 calc R U . . .
C9 C 1.0481(9) 0.6858(6) 0.6895(5) 0.0205(19) Uani 1 1 d . . . . .
C10 C 1.1950(10) 0.7082(6) 0.6625(6) 0.029(2) Uani 1 1 d . . . . .
H10 H 1.274807 0.685971 0.694847 0.035 Uiso 1 1 calc R U . . .
C11 C 1.2233(10) 0.7632(7) 0.5881(6) 0.031(2) Uani 1 1 d . . . . .
H11 H 1.321742 0.783188 0.570101 0.038 Uiso 1 1 calc R U . . .
C12 C 1.1122(10) 0.7895(6) 0.5396(6) 0.032(2) Uani 1 1 d . . . . .
H12 H 1.135514 0.822885 0.485624 0.039 Uiso 1 1 calc R U . . .
C13 C 0.9612(10) 0.7668(6) 0.5701(6) 0.029(2) Uani 1 1 d . . . . .
C14 C 0.8417(10) 0.7949(7) 0.5128(5) 0.031(2) Uani 1 1 d . . . . .
C15 C 0.8081(10) 0.8992(7) 0.4862(6) 0.036(2) Uani 1 1 d . . . . .
H15 H 0.861446 0.948472 0.502835 0.043 Uiso 1 1 calc R U . . .
C16 C 0.6973(11) 0.9328(8) 0.4353(6) 0.042(3) Uani 1 1 d . . . . .
H16 H 0.673939 1.004631 0.417657 0.050 Uiso 1 1 calc R U . . .
C17 C 0.6212(11) 0.8597(8) 0.4106(6) 0.047(3) Uani 1 1 d . . . . .
H17 H 0.541661 0.883306 0.378324 0.057 Uiso 1 1 calc R U . . .
C18 C 0.6595(11) 0.7498(8) 0.4325(6) 0.038(2) Uani 1 1 d . . . . .
C19 C 0.7763(10) 0.7139(7) 0.4850(6) 0.035(2) Uani 1 1 d . . . . .
C20 C 0.8134(10) 0.6075(6) 0.5042(5) 0.030(2) Uani 1 1 d . . . . .
H20 H 0.890437 0.583540 0.537987 0.036 Uiso 1 1 calc R U . . .
C21 C 0.7430(10) 0.5350(8) 0.4763(6) 0.044(3) Uani 1 1 d . . . . .
H21 H 0.770053 0.462092 0.490846 0.053 Uiso 1 1 calc R U . . .
C22 C 0.6274(11) 0.5713(8) 0.4245(6) 0.045(3) Uani 1 1 d . . . . .
H22 H 0.576478 0.522294 0.405029 0.054 Uiso 1 1 calc R U . . .
C23 C 0.5930(11) 0.6699(9) 0.4045(6) 0.049(3) Uani 1 1 d . . . . .
H23 H 0.518482 0.690805 0.368840 0.059 Uiso 1 1 calc R U . . .
C24 C 0.8785(10) 0.3832(7) 0.7388(6) 0.035(2) Uani 1 1 d . . . . .
H24 H 0.938384 0.432632 0.704402 0.042 Uiso 1 1 calc R U . . .
C25 C 0.7408(11) 0.3799(8) 0.6957(6) 0.063(3) Uani 1 1 d . . . . .
H25A H 0.682385 0.328720 0.725167 0.095 Uiso 1 1 calc R U . . .
H25B H 0.783282 0.357818 0.634280 0.095 Uiso 1 1 calc R U . . .
H25C H 0.668788 0.450946 0.700028 0.095 Uiso 1 1 calc R U . . .
C26 C 0.9964(11) 0.2761(7) 0.7361(6) 0.051(3) Uani 1 1 d . . . . .
H26A H 1.084531 0.284513 0.761209 0.077 Uiso 1 1 calc R U . . .
H26B H 1.037874 0.249682 0.675636 0.077 Uiso 1 1 calc R U . . .
H26C H 0.942951 0.224981 0.769675 0.077 Uiso 1 1 calc R U . . .
C27 C 0.7702(9) 0.6892(6) 0.9619(5) 0.026(2) Uani 1 1 d . . . . .
H27 H 0.832384 0.718720 0.910202 0.032 Uiso 1 1 calc R U . . .
C28 C 0.6012(10) 0.7628(7) 0.9855(6) 0.042(3) Uani 1 1 d . . . . .
H28A H 0.551279 0.765764 0.935755 0.062 Uiso 1 1 calc R U . . .
H28B H 0.607773 0.834784 1.000327 0.062 Uiso 1 1 calc R U . . .
H28C H 0.537186 0.734701 1.035491 0.062 Uiso 1 1 calc R U . . .
C29 C 0.8514(10) 0.6917(7) 1.0379(6) 0.039(3) Uani 1 1 d . . . . .
H29A H 0.784774 0.672382 1.091300 0.059 Uiso 1 1 calc R U . . .
H29B H 0.866060 0.763635 1.045311 0.059 Uiso 1 1 calc R U . . .
H29C H 0.955278 0.640625 1.025470 0.059 Uiso 1 1 calc R U . . .
C30 C 0.2431(12) 0.9121(7) 0.8650(7) 0.057(3) Uani 1 1 d . . . . .
H30 H 0.343638 0.864355 0.831391 0.068 Uiso 1 1 calc R U . . .
Cl3 Cl 0.2834(4) 0.9724(3) 0.9514(3) 0.1240(16) Uani 1 1 d . . . . .
Cl4 Cl 0.1679(4) 1.0078(3) 0.7976(2) 0.1119(14) Uani 1 1 d . . . . .
Cl5 Cl 0.1064(4) 0.8357(2) 0.9061(2) 0.0964(13) Uani 1 1 d . . . . .
C31 C 0.6872(13) 0.0151(8) 0.7507(7) 0.062(3) Uani 1 1 d . . . . .
H31 H 0.629372 -0.023886 0.719679 0.074 Uiso 1 1 calc R U . . .
Cl6 Cl 0.8499(4) 0.0424(3) 0.6735(2) 0.0957(12) Uani 1 1 d . . . . .
Cl7 Cl 0.5579(4) 0.1354(3) 0.7918(2) 0.0995(12) Uani 1 1 d . . . . .
Cl8 Cl 0.7545(5) -0.0659(3) 0.8273(3) 0.1274(16) 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 N1 2.010(6) . ?
Pd1 N2 2.059(6) . ?
Pd1 Cl1 2.270(2) . ?
Pd1 Cl2 2.298(2) . ?
N1 C7 1.295(9) . ?
N1 C1 1.449(9) . ?
N2 C13 1.333(10) . ?
N2 C9 1.381(9) . ?
C1 C2 1.389(10) . ?
C1 C6 1.409(10) . ?
C2 C3 1.403(10) . ?
C2 C24 1.521(11) . ?
C3 C4 1.395(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.375(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.383(10) . ?
C5 H5 0.9500 . ?
C6 C27 1.500(10) . ?
C7 C9 1.472(10) . ?
C7 C8 1.503(10) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.374(10) . ?
C10 C11 1.363(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.357(11) . ?
C11 H11 0.9500 . ?
C12 C13 1.415(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.518(11) . ?
C14 C15 1.385(11) . ?
C14 C19 1.429(11) . ?
C15 C16 1.391(11) . ?
C15 H15 0.9500 . ?
C16 C17 1.389(12) . ?
C16 H16 0.9500 . ?
C17 C18 1.431(12) . ?
C17 H17 0.9500 . ?
C18 C23 1.424(12) . ?
C18 C19 1.454(11) . ?
C19 C20 1.377(11) . ?
C20 C21 1.369(11) . ?
C20 H20 0.9500 . ?
C21 C22 1.439(12) . ?
C21 H21 0.9500 . ?
C22 C23 1.286(12) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C26 1.518(11) . ?
C24 C25 1.534(11) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C29 1.534(10) . ?
C27 C28 1.544(10) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 Cl4 1.723(10) . ?
C30 Cl3 1.729(10) . ?
C30 Cl5 1.745(10) . ?
C30 H30 1.0000 . ?
C31 Cl8 1.698(9) . ?
C31 Cl7 1.737(11) . ?
C31 Cl6 1.768(11) . ?
C31 H31 1.0000 . ?

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
N1 Pd1 N2 80.4(2) . . ?
N1 Pd1 Cl1 93.56(19) . . ?
N2 Pd1 Cl1 172.77(19) . . ?
N1 Pd1 Cl2 169.26(18) . . ?
N2 Pd1 Cl2 99.33(18) . . ?
Cl1 Pd1 Cl2 87.34(8) . . ?
C7 N1 C1 120.7(7) . . ?
C7 N1 Pd1 114.7(5) . . ?
C1 N1 Pd1 124.1(5) . . ?
C13 N2 C9 118.0(7) . . ?
C13 N2 Pd1 130.7(6) . . ?
C9 N2 Pd1 111.3(5) . . ?
C2 C1 C6 123.0(7) . . ?
C2 C1 N1 117.6(7) . . ?
C6 C1 N1 119.2(7) . . ?
C1 C2 C3 117.6(8) . . ?
C1 C2 C24 123.2(7) . . ?
C3 C2 C24 119.2(7) . . ?
C4 C3 C2 120.5(8) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C5 C4 C3 119.8(8) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 122.3(8) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C5 C6 C1 116.7(8) . . ?
C5 C6 C27 119.8(8) . . ?
C1 C6 C27 123.5(7) . . ?
N1 C7 C9 117.2(7) . . ?
N1 C7 C8 122.6(7) . . ?
C9 C7 C8 120.1(7) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 N2 122.4(7) . . ?
C10 C9 C7 123.6(7) . . ?
N2 C9 C7 113.8(7) . . ?
C11 C10 C9 118.3(8) . . ?
C11 C10 H10 120.9 . . ?
C9 C10 H10 120.9 . . ?
C12 C11 C10 120.6(8) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 119.5(8) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
N2 C13 C12 120.5(8) . . ?
N2 C13 C14 121.6(7) . . ?
C12 C13 C14 117.9(8) . . ?
C15 C14 C19 123.0(8) . . ?
C15 C14 C13 116.9(8) . . ?
C19 C14 C13 120.0(8) . . ?
C14 C15 C16 120.9(9) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C17 C16 C15 119.0(9) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C16 C17 C18 121.8(9) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C23 C18 C17 124.3(9) . . ?
C23 C18 C19 116.2(9) . . ?
C17 C18 C19 119.5(9) . . ?
C20 C19 C14 125.8(9) . . ?
C20 C19 C18 118.6(8) . . ?
C14 C19 C18 115.6(8) . . ?
C21 C20 C19 122.3(9) . . ?
C21 C20 H20 118.9 . . ?
C19 C20 H20 118.9 . . ?
C20 C21 C22 118.7(9) . . ?
C20 C21 H21 120.6 . . ?
C22 C21 H21 120.6 . . ?
C23 C22 C21 120.0(9) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C18 124.2(10) . . ?
C22 C23 H23 117.9 . . ?
C18 C23 H23 117.9 . . ?
C26 C24 C2 112.2(7) . . ?
C26 C24 C25 113.5(8) . . ?
C2 C24 C25 110.8(7) . . ?
C26 C24 H24 106.6 . . ?
C2 C24 H24 106.6 . . ?
C25 C24 H24 106.6 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C6 C27 C29 113.3(7) . . ?
C6 C27 C28 110.5(7) . . ?
C29 C27 C28 109.0(7) . . ?
C6 C27 H27 108.0 . . ?
C29 C27 H27 108.0 . . ?
C28 C27 H27 108.0 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Cl4 C30 Cl3 109.9(5) . . ?
Cl4 C30 Cl5 110.7(6) . . ?
Cl3 C30 Cl5 108.5(6) . . ?
Cl4 C30 H30 109.3 . . ?
Cl3 C30 H30 109.3 . . ?
Cl5 C30 H30 109.3 . . ?
Cl8 C31 Cl7 114.4(6) . . ?
Cl8 C31 Cl6 109.9(6) . . ?
Cl7 C31 Cl6 108.7(5) . . ?
Cl8 C31 H31 107.9 . . ?
Cl7 C31 H31 107.9 . . ?
Cl6 C31 H31 107.9 . . ?

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
C7 N1 C1 C2 -98.8(9) . . . . ?
Pd1 N1 C1 C2 89.8(8) . . . . ?
C7 N1 C1 C6 85.0(9) . . . . ?
Pd1 N1 C1 C6 -86.4(8) . . . . ?
C6 C1 C2 C3 2.3(11) . . . . ?
N1 C1 C2 C3 -173.7(6) . . . . ?
C6 C1 C2 C24 -177.8(7) . . . . ?
N1 C1 C2 C24 6.2(11) . . . . ?
C1 C2 C3 C4 -0.8(11) . . . . ?
C24 C2 C3 C4 179.3(7) . . . . ?
C2 C3 C4 C5 -0.6(12) . . . . ?
C3 C4 C5 C6 0.6(12) . . . . ?
C4 C5 C6 C1 0.8(11) . . . . ?
C4 C5 C6 C27 -178.7(7) . . . . ?
C2 C1 C6 C5 -2.3(11) . . . . ?
N1 C1 C6 C5 173.7(7) . . . . ?
C2 C1 C6 C27 177.2(7) . . . . ?
N1 C1 C6 C27 -6.8(11) . . . . ?
C1 N1 C7 C9 179.3(7) . . . . ?
Pd1 N1 C7 C9 -8.5(9) . . . . ?
C1 N1 C7 C8 1.9(12) . . . . ?
Pd1 N1 C7 C8 174.0(6) . . . . ?
C13 N2 C9 C10 9.0(11) . . . . ?
Pd1 N2 C9 C10 -169.7(6) . . . . ?
C13 N2 C9 C7 -167.5(7) . . . . ?
Pd1 N2 C9 C7 13.9(8) . . . . ?
N1 C7 C9 C10 179.6(7) . . . . ?
C8 C7 C9 C10 -2.9(12) . . . . ?
N1 C7 C9 N2 -4.0(10) . . . . ?
C8 C7 C9 N2 173.5(7) . . . . ?
N2 C9 C10 C11 -3.3(12) . . . . ?
C7 C9 C10 C11 172.8(7) . . . . ?
C9 C10 C11 C12 -3.7(13) . . . . ?
C10 C11 C12 C13 4.8(13) . . . . ?
C9 N2 C13 C12 -7.7(12) . . . . ?
Pd1 N2 C13 C12 170.6(6) . . . . ?
C9 N2 C13 C14 171.8(7) . . . . ?
Pd1 N2 C13 C14 -9.9(12) . . . . ?
C11 C12 C13 N2 1.1(13) . . . . ?
C11 C12 C13 C14 -178.5(8) . . . . ?
N2 C13 C14 C15 126.4(9) . . . . ?
C12 C13 C14 C15 -54.1(11) . . . . ?
N2 C13 C14 C19 -57.1(12) . . . . ?
C12 C13 C14 C19 122.4(9) . . . . ?
C19 C14 C15 C16 5.1(14) . . . . ?
C13 C14 C15 C16 -178.5(8) . . . . ?
C14 C15 C16 C17 -0.6(14) . . . . ?
C15 C16 C17 C18 -3.1(14) . . . . ?
C16 C17 C18 C23 -175.9(9) . . . . ?
C16 C17 C18 C19 2.5(14) . . . . ?
C15 C14 C19 C20 175.2(9) . . . . ?
C13 C14 C19 C20 -1.2(13) . . . . ?
C15 C14 C19 C18 -5.4(13) . . . . ?
C13 C14 C19 C18 178.2(7) . . . . ?
C23 C18 C19 C20 -0.4(12) . . . . ?
C17 C18 C19 C20 -178.9(8) . . . . ?
C23 C18 C19 C14 -179.8(8) . . . . ?
C17 C18 C19 C14 1.6(12) . . . . ?
C14 C19 C20 C21 178.8(8) . . . . ?
C18 C19 C20 C21 -0.6(13) . . . . ?
C19 C20 C21 C22 0.5(14) . . . . ?
C20 C21 C22 C23 0.7(15) . . . . ?
C21 C22 C23 C18 -1.8(16) . . . . ?
C17 C18 C23 C22 -179.9(10) . . . . ?
C19 C18 C23 C22 1.7(14) . . . . ?
C1 C2 C24 C26 128.9(8) . . . . ?
C3 C2 C24 C26 -51.2(10) . . . . ?
C1 C2 C24 C25 -103.0(9) . . . . ?
C3 C2 C24 C25 76.9(10) . . . . ?
C5 C6 C27 C29 51.2(10) . . . . ?
C1 C6 C27 C29 -128.2(8) . . . . ?
C5 C6 C27 C28 -71.3(9) . . . . ?
C1 C6 C27 C28 109.2(8) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C31 H31 Cl2 1.00 2.49 3.451(10) 160.8 1_545 yes
C30 H30 Cl2 1.00 2.83 3.667(10) 141.8 . yes
C30 H30 Cl1 1.00 2.82 3.654(9) 141.7 . yes
C10 H10 Cl1 0.95 2.78 3.724(9) 172.8 1_655 yes
C8 H8B Cl5 0.98 2.92 3.803(9) 149.9 1_655 yes

_refine_diff_density_max         1.079
_refine_diff_density_min         -0.917
_refine_diff_density_rms         0.155

####################################################################### 
# 
# 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_16014
_database_code_depnum_ccdc_archive 'CCDC 1586955'
_audit_update_record             
;
2018-08-01 deposited with the CCDC.
2018-08-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H29 Cl N2 Pd'
_chemical_formula_sum            'C29 H29 Cl N2 Pd'
_chemical_formula_weight         547.39

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'
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           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.3807(19)
_cell_length_b                   14.917(3)
_cell_length_c                   15.894(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.696(4)
_cell_angle_gamma                90
_cell_volume                     2418.5(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    659
_cell_measurement_theta_min      2.419
_cell_measurement_theta_max      23.388

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_F_000             1120
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    0.898
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.585
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_process_details   
;
absorption correction based on 2383 reflections(SADABS);Rint 0.1405 before
correction and 0.0590 after.
;

_exptl_absorpt_special_details   
;
The crystal data was weak due to crystal quality.
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex 2000 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18756
_diffrn_reflns_av_unetI/netI     0.2241
_diffrn_reflns_av_R_equivalents  0.1703
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.888
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4753
_reflns_number_gt                2358
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0064P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4753
_refine_ls_number_parameters     302
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1353
_refine_ls_R_factor_gt           0.0608
_refine_ls_wR_factor_ref         0.0965
_refine_ls_wR_factor_gt          0.0808
_refine_ls_goodness_of_fit_ref   0.780
_refine_ls_restrained_S_all      0.779
_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_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 0.80123(5) 0.67078(4) 0.12284(3) 0.02283(15) Uani 1 1 d . . . . .
Cl1 Cl 0.79277(19) 0.74616(12) 0.24779(12) 0.0371(5) Uani 1 1 d . . . . .
N1 N 0.9283(5) 0.7569(3) 0.0701(3) 0.0204(13) Uani 1 1 d . U . . .
N2 N 0.8234(5) 0.6014(4) 0.0221(3) 0.0206(13) Uani 1 1 d . . . . .
C1 C 0.9774(6) 0.8413(4) 0.1091(4) 0.0214(15) Uani 1 1 d . U . . .
C2 C 1.1040(7) 0.8447(5) 0.1587(4) 0.0258(17) Uani 1 1 d . U . . .
C3 C 1.1390(7) 0.9235(5) 0.2034(5) 0.034(2) Uani 1 1 d . . . . .
H3 H 1.223887 0.927622 0.238001 0.040 Uiso 1 1 calc R U . . .
C4 C 1.0574(7) 0.9952(5) 0.2000(5) 0.033(2) Uani 1 1 d . . . . .
H4 H 1.084573 1.047788 0.232099 0.039 Uiso 1 1 calc R U . . .
C5 C 0.9332(7) 0.9902(5) 0.1486(5) 0.0320(19) Uani 1 1 d . . . . .
H5 H 0.877567 1.041180 0.144365 0.038 Uiso 1 1 calc R U . . .
C6 C 0.8884(7) 0.9136(4) 0.1037(4) 0.0208(16) Uani 1 1 d . U . . .
C7 C 0.9572(6) 0.7268(4) 0.0001(4) 0.0201(16) Uani 1 1 d . . . . .
C8 C 1.0405(6) 0.7749(4) -0.0532(4) 0.0317(19) Uani 1 1 d . . . . .
H8A H 1.048205 0.738333 -0.103252 0.048 Uiso 1 1 calc R U . . .
H8B H 0.999858 0.832536 -0.072258 0.048 Uiso 1 1 calc R U . . .
H8C H 1.127912 0.785400 -0.018959 0.048 Uiso 1 1 calc R U . . .
C9 C 0.9020(6) 0.6379(4) -0.0279(4) 0.0233(17) Uani 1 1 d . . . . .
C10 C 0.9233(7) 0.5911(5) -0.0986(4) 0.0317(19) Uani 1 1 d . . . . .
H10 H 0.977271 0.615843 -0.134879 0.038 Uiso 1 1 calc R U . . .
C11 C 0.8665(7) 0.5085(5) -0.1168(4) 0.0318(19) Uani 1 1 d . . . . .
H11 H 0.883344 0.474689 -0.164286 0.038 Uiso 1 1 calc R U . . .
C12 C 0.7840(7) 0.4751(5) -0.0646(5) 0.0314(19) Uani 1 1 d . . . . .
H12 H 0.761681 0.415701 -0.077208 0.038 Uiso 1 1 d R U . . .
C13 C 0.7623(7) 0.5209(4) 0.0081(4) 0.0256(17) Uani 1 1 d . . . . .
C14 C 0.6804(7) 0.5027(5) 0.0747(5) 0.0301(19) Uani 1 1 d . . . . .
C15 C 0.6821(7) 0.5720(5) 0.1359(5) 0.0284(18) Uani 1 1 d . . . . .
C16 C 0.5988(7) 0.5688(5) 0.1956(4) 0.034(2) Uani 1 1 d . . . . .
H16 H 0.599215 0.616195 0.235525 0.040 Uiso 1 1 calc R U . . .
C17 C 0.5158(7) 0.4962(5) 0.1964(5) 0.035(2) Uani 1 1 d . . . . .
H17 H 0.455885 0.495644 0.234860 0.042 Uiso 1 1 calc R U . . .
C18 C 0.5195(7) 0.4228(5) 0.1402(5) 0.0281(19) Uani 1 1 d . . . . .
C19 C 0.6023(7) 0.4245(5) 0.0774(5) 0.035(2) Uani 1 1 d . . . . .
C20 C 0.5979(8) 0.3467(5) 0.0248(5) 0.042(2) Uani 1 1 d . . . . .
H20 H 0.650678 0.343851 -0.017993 0.051 Uiso 1 1 calc R U . . .
C21 C 0.5184(7) 0.2763(5) 0.0353(5) 0.042(2) Uani 1 1 d . . . . .
H21 H 0.517862 0.225443 -0.000748 0.050 Uiso 1 1 calc R U . . .
C22 C 0.4382(8) 0.2755(6) 0.0962(5) 0.046(2) Uani 1 1 d . . . . .
H22 H 0.384360 0.225095 0.101693 0.055 Uiso 1 1 calc R U . . .
C23 C 0.4383(7) 0.3478(5) 0.1476(5) 0.038(2) Uani 1 1 d . . . . .
H23 H 0.383251 0.348447 0.189121 0.045 Uiso 1 1 calc R U . . .
C24 C 1.1973(6) 0.7655(5) 0.1674(4) 0.0285(18) Uani 1 1 d . . . . .
H24 H 1.161147 0.720552 0.122514 0.034 Uiso 1 1 calc R U . . .
C25 C 1.2072(8) 0.7206(5) 0.2548(5) 0.051(2) Uani 1 1 d . . . . .
H25A H 1.243040 0.763272 0.300006 0.076 Uiso 1 1 calc R U . . .
H25B H 1.265003 0.668276 0.258057 0.076 Uiso 1 1 calc R U . . .
H25C H 1.119787 0.701400 0.262504 0.076 Uiso 1 1 calc R U . . .
C26 C 1.3335(6) 0.7935(5) 0.1528(4) 0.039(2) Uani 1 1 d . . . . .
H26A H 1.326007 0.819964 0.095654 0.059 Uiso 1 1 calc R U . . .
H26B H 1.390644 0.740694 0.157174 0.059 Uiso 1 1 calc R U . . .
H26C H 1.371042 0.837595 0.196132 0.059 Uiso 1 1 calc R U . . .
C27 C 0.7518(7) 0.9073(5) 0.0504(5) 0.0308(19) Uani 1 1 d . . . . .
H27 H 0.730908 0.842300 0.040182 0.037 Uiso 1 1 calc R U . . .
C28 C 0.6493(7) 0.9468(5) 0.0970(5) 0.058(3) Uani 1 1 d . . . . .
H28A H 0.656277 0.918065 0.153123 0.087 Uiso 1 1 calc R U . . .
H28B H 0.561576 0.936300 0.063215 0.087 Uiso 1 1 calc R U . . .
H28C H 0.664072 1.011399 0.104675 0.087 Uiso 1 1 calc R U . . .
C29 C 0.7462(7) 0.9514(5) -0.0362(5) 0.055(3) Uani 1 1 d . . . . .
H29A H 0.767235 1.015213 -0.028220 0.082 Uiso 1 1 calc R U . . .
H29B H 0.657934 0.944700 -0.070413 0.082 Uiso 1 1 calc R U . . .
H29C H 0.809922 0.922687 -0.066014 0.082 Uiso 1 1 calc R U . . .


_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 N2 1.956(5) . ?
Pd1 C15 1.959(7) . ?
Pd1 N1 2.123(5) . ?
Pd1 Cl1 2.2980(19) . ?
N1 C7 1.286(7) . ?
N1 C1 1.453(7) . ?
N2 C9 1.354(7) . ?
N2 C13 1.358(8) . ?
C1 C2 1.403(8) . ?
C1 C6 1.412(8) . ?
C2 C3 1.387(9) . ?
C2 C24 1.518(9) . ?
C3 C4 1.358(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.382(8) . ?
C5 H5 0.9500 . ?
C6 C27 1.514(8) . ?
C7 C9 1.480(8) . ?
C7 C8 1.502(8) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.376(8) . ?
C10 C11 1.373(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.391(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.395(9) . ?
C12 H12 0.9284 . ?
C13 C14 1.500(9) . ?
C14 C15 1.418(9) . ?
C14 C19 1.425(9) . ?
C15 C16 1.397(9) . ?
C16 C17 1.385(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.418(9) . ?
C17 H17 0.9500 . ?
C18 C23 1.418(9) . ?
C18 C19 1.433(9) . ?
C19 C20 1.427(9) . ?
C20 C21 1.365(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.389(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.354(9) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.529(9) . ?
C24 C26 1.533(8) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C29 1.517(9) . ?
C27 C28 1.524(9) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 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
N2 Pd1 C15 82.0(3) . . ?
N2 Pd1 N1 79.7(2) . . ?
C15 Pd1 N1 161.4(2) . . ?
N2 Pd1 Cl1 174.67(16) . . ?
C15 Pd1 Cl1 98.6(2) . . ?
N1 Pd1 Cl1 99.88(15) . . ?
C7 N1 C1 123.6(6) . . ?
C7 N1 Pd1 113.1(4) . . ?
C1 N1 Pd1 123.4(4) . . ?
C9 N2 C13 125.0(6) . . ?
C9 N2 Pd1 116.3(4) . . ?
C13 N2 Pd1 118.7(4) . . ?
C2 C1 C6 122.7(6) . . ?
C2 C1 N1 119.3(6) . . ?
C6 C1 N1 117.5(6) . . ?
C3 C2 C1 116.6(6) . . ?
C3 C2 C24 120.8(6) . . ?
C1 C2 C24 122.6(6) . . ?
C4 C3 C2 123.0(7) . . ?
C4 C3 H3 118.5 . . ?
C2 C3 H3 118.5 . . ?
C3 C4 C5 118.9(7) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C6 C5 C4 122.2(7) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C5 C6 C1 116.6(6) . . ?
C5 C6 C27 122.1(6) . . ?
C1 C6 C27 121.4(6) . . ?
N1 C7 C9 115.7(6) . . ?
N1 C7 C8 124.9(6) . . ?
C9 C7 C8 119.4(6) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 C10 118.7(6) . . ?
N2 C9 C7 115.2(6) . . ?
C10 C9 C7 126.1(6) . . ?
C11 C10 C9 120.0(7) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 118.9(6) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
C11 C12 C13 122.1(7) . . ?
C11 C12 H12 111.7 . . ?
C13 C12 H12 125.0 . . ?
N2 C13 C12 115.2(6) . . ?
N2 C13 C14 110.7(6) . . ?
C12 C13 C14 134.1(7) . . ?
C15 C14 C19 120.7(7) . . ?
C15 C14 C13 114.6(6) . . ?
C19 C14 C13 124.7(7) . . ?
C16 C15 C14 120.7(7) . . ?
C16 C15 Pd1 125.5(6) . . ?
C14 C15 Pd1 113.8(5) . . ?
C17 C16 C15 119.8(7) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 120.5(7) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C17 C18 C23 118.1(7) . . ?
C17 C18 C19 121.0(7) . . ?
C23 C18 C19 121.0(7) . . ?
C14 C19 C20 127.2(7) . . ?
C14 C19 C18 117.0(7) . . ?
C20 C19 C18 115.8(7) . . ?
C21 C20 C19 120.6(8) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 123.1(8) . . ?
C20 C21 H21 118.4 . . ?
C22 C21 H21 118.4 . . ?
C23 C22 C21 118.7(8) . . ?
C23 C22 H22 120.7 . . ?
C21 C22 H22 120.7 . . ?
C22 C23 C18 120.8(8) . . ?
C22 C23 H23 119.6 . . ?
C18 C23 H23 119.6 . . ?
C2 C24 C25 111.0(6) . . ?
C2 C24 C26 111.4(6) . . ?
C25 C24 C26 110.4(6) . . ?
C2 C24 H24 108.0 . . ?
C25 C24 H24 108.0 . . ?
C26 C24 H24 108.0 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C6 C27 C29 110.8(6) . . ?
C6 C27 C28 111.7(6) . . ?
C29 C27 C28 111.2(6) . . ?
C6 C27 H27 107.6 . . ?
C29 C27 H27 107.6 . . ?
C28 C27 H27 107.6 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 N1 C1 C2 -80.8(8) . . . . ?
Pd1 N1 C1 C2 99.2(6) . . . . ?
C7 N1 C1 C6 106.9(7) . . . . ?
Pd1 N1 C1 C6 -73.1(7) . . . . ?
C6 C1 C2 C3 0.2(9) . . . . ?
N1 C1 C2 C3 -171.8(6) . . . . ?
C6 C1 C2 C24 177.3(6) . . . . ?
N1 C1 C2 C24 5.3(9) . . . . ?
C1 C2 C3 C4 -0.6(10) . . . . ?
C24 C2 C3 C4 -177.7(6) . . . . ?
C2 C3 C4 C5 -0.8(11) . . . . ?
C3 C4 C5 C6 2.6(11) . . . . ?
C4 C5 C6 C1 -2.9(10) . . . . ?
C4 C5 C6 C27 177.9(6) . . . . ?
C2 C1 C6 C5 1.5(9) . . . . ?
N1 C1 C6 C5 173.6(5) . . . . ?
C2 C1 C6 C27 -179.3(6) . . . . ?
N1 C1 C6 C27 -7.2(9) . . . . ?
C1 N1 C7 C9 177.7(6) . . . . ?
Pd1 N1 C7 C9 -2.3(7) . . . . ?
C1 N1 C7 C8 -2.5(10) . . . . ?
Pd1 N1 C7 C8 177.5(5) . . . . ?
C13 N2 C9 C10 -0.2(10) . . . . ?
Pd1 N2 C9 C10 178.6(5) . . . . ?
C13 N2 C9 C7 179.7(6) . . . . ?
Pd1 N2 C9 C7 -1.5(7) . . . . ?
N1 C7 C9 N2 2.6(8) . . . . ?
C8 C7 C9 N2 -177.2(6) . . . . ?
N1 C7 C9 C10 -177.5(7) . . . . ?
C8 C7 C9 C10 2.7(10) . . . . ?
N2 C9 C10 C11 -0.7(11) . . . . ?
C7 C9 C10 C11 179.4(6) . . . . ?
C9 C10 C11 C12 2.3(11) . . . . ?
C10 C11 C12 C13 -3.2(11) . . . . ?
C9 N2 C13 C12 -0.6(10) . . . . ?
Pd1 N2 C13 C12 -179.4(5) . . . . ?
C9 N2 C13 C14 -178.4(6) . . . . ?
Pd1 N2 C13 C14 2.8(7) . . . . ?
C11 C12 C13 N2 2.3(10) . . . . ?
C11 C12 C13 C14 179.5(7) . . . . ?
N2 C13 C14 C15 0.9(8) . . . . ?
C12 C13 C14 C15 -176.4(8) . . . . ?
N2 C13 C14 C19 179.1(6) . . . . ?
C12 C13 C14 C19 1.8(13) . . . . ?
C19 C14 C15 C16 -5.6(11) . . . . ?
C13 C14 C15 C16 172.6(6) . . . . ?
C19 C14 C15 Pd1 177.7(5) . . . . ?
C13 C14 C15 Pd1 -4.0(8) . . . . ?
C14 C15 C16 C17 1.5(11) . . . . ?
Pd1 C15 C16 C17 177.8(5) . . . . ?
C15 C16 C17 C18 3.4(11) . . . . ?
C16 C17 C18 C23 176.0(6) . . . . ?
C16 C17 C18 C19 -4.3(11) . . . . ?
C15 C14 C19 C20 -174.9(7) . . . . ?
C13 C14 C19 C20 7.0(12) . . . . ?
C15 C14 C19 C18 4.6(10) . . . . ?
C13 C14 C19 C18 -173.5(6) . . . . ?
C17 C18 C19 C14 0.3(10) . . . . ?
C23 C18 C19 C14 179.9(6) . . . . ?
C17 C18 C19 C20 179.8(6) . . . . ?
C23 C18 C19 C20 -0.5(10) . . . . ?
C14 C19 C20 C21 179.5(7) . . . . ?
C18 C19 C20 C21 0.1(11) . . . . ?
C19 C20 C21 C22 0.1(12) . . . . ?
C20 C21 C22 C23 0.2(12) . . . . ?
C21 C22 C23 C18 -0.6(12) . . . . ?
C17 C18 C23 C22 -179.5(7) . . . . ?
C19 C18 C23 C22 0.8(11) . . . . ?
C3 C2 C24 C25 72.3(8) . . . . ?
C1 C2 C24 C25 -104.7(7) . . . . ?
C3 C2 C24 C26 -51.2(9) . . . . ?
C1 C2 C24 C26 131.8(6) . . . . ?
C5 C6 C27 C29 80.8(8) . . . . ?
C1 C6 C27 C29 -98.3(7) . . . . ?
C5 C6 C27 C28 -43.8(9) . . . . ?
C1 C6 C27 C28 137.1(7) . . . . ?

_refine_diff_density_max         0.838
_refine_diff_density_min         -1.084
_refine_diff_density_rms         0.131

####################################################################### 
# 
# 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_16043
_database_code_depnum_ccdc_archive 'CCDC 1586956'
_audit_update_record             
;
2018-08-01 deposited with the CCDC.
2018-08-07 downloaded from the CCDC.
;
_vrf_PLAT026_I                   
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low .. 33% Check
RESPONSE: ...Crystal data was v weak due to crystal quality.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H28 Cl2 N2 Pd,C H2 Cl2'
_chemical_formula_sum            'C29 H30 Cl4 N2 Pd'
_chemical_formula_weight         654.75

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'
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           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.060(2)
_cell_length_b                   11.775(2)
_cell_length_c                   23.032(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.37(3)
_cell_angle_gamma                90
_cell_volume                     2728.2(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    366
_cell_measurement_theta_min      2.468
_cell_measurement_theta_max      23.428

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_F_000             1328
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    1.094
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.549
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_process_details   
;
absorption correction based on 1509 reflections(SADABS);Rint 0.1281 before
correction and 0.0677 after.
;
_exptl_absorpt_special_details   
;
The crystal data was weak due to crystal quality.
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex 2000 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5363
_diffrn_reflns_av_unetI/netI     0.3807
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.204
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5363
_reflns_number_gt                1775
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0159P)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         5363
_refine_ls_number_parameters     302
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1777
_refine_ls_R_factor_gt           0.0676
_refine_ls_wR_factor_ref         0.1278
_refine_ls_wR_factor_gt          0.1102
_refine_ls_goodness_of_fit_ref   0.715
_refine_ls_restrained_S_all      0.715
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 176 81 ' '
2 0.500 0.500 0.500 176 82 ' '
_platon_squeeze_details          
;

Disordered CH2Cl2 was omitted using the SQUEEZE option of PLATON.The
solvent accessible voids are 375.5 Å3 with an estimated 163e/cell
to be added. Four solvent CH2Cl2 molecules/unit cell accounting for
168e were included in the formula, FWt, (000) and density calculations. 
PLATON Reference: Spek, A.L. (1990), Acta Cryst.

;


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 0.85263(7) 0.45074(6) 0.81702(3) 0.0318(2) Uani 1 1 d . . . . .
Cl1 Cl 0.8364(2) 0.29314(19) 0.87496(10) 0.0368(7) Uani 1 1 d . . . . .
Cl2 Cl 1.0708(2) 0.4102(2) 0.80473(10) 0.0428(7) Uani 1 1 d . . . . .
N1 N 0.6552(6) 0.5049(6) 0.8202(3) 0.029(2) Uani 1 1 d . . . . .
N2 N 0.8531(7) 0.5710(5) 0.7553(3) 0.0277(19) Uani 1 1 d . . . . .
C2 C 0.5616(9) 0.4799(7) 0.8575(4) 0.034(3) Uani 1 1 d . . . . .
C3 C 0.4267(9) 0.5007(7) 0.8419(4) 0.040(3) Uani 1 1 d . . . . .
H3 H 0.359088 0.476808 0.866384 0.048 Uiso 1 1 calc R U . . .
C4 C 0.3945(9) 0.5569(8) 0.7898(4) 0.045(3) Uani 1 1 d . . . . .
H4 H 0.306217 0.568962 0.779231 0.054 Uiso 1 1 calc R U . . .
C5 C 0.4952(8) 0.5935(7) 0.7550(4) 0.036(3) Uani 1 1 d . . . . .
H5 H 0.477369 0.635405 0.721585 0.043 Uiso 1 1 calc R U . . .
C6 C 0.6224(9) 0.5670(8) 0.7704(4) 0.035(3) Uani 1 1 d . . . . .
C7 C 0.7384(8) 0.6021(7) 0.7377(4) 0.036(3) Uani 1 1 d . . . . .
H7 H 0.729081 0.646444 0.704504 0.044 Uiso 1 1 calc R U . . .
C8 C 0.9711(9) 0.6123(8) 0.7243(4) 0.036(3) Uani 1 1 d . . . . .
C9 C 1.0066(9) 0.5648(9) 0.6705(4) 0.042(3) Uani 1 1 d . . . . .
C10 C 1.1193(9) 0.6072(8) 0.6436(4) 0.048(3) Uani 1 1 d . . . . .
H10 H 1.143653 0.579831 0.607312 0.057 Uiso 1 1 calc R U . . .
C11 C 1.1957(9) 0.6902(8) 0.6706(4) 0.045(3) Uani 1 1 d . U . . .
H11 H 1.272390 0.715959 0.652473 0.054 Uiso 1 1 calc R U . . .
C12 C 1.1612(8) 0.7346(7) 0.7228(4) 0.040(2) Uani 1 1 d . U . . .
H12 H 1.213114 0.792371 0.738581 0.048 Uiso 1 1 calc R U . . .
C13 C 1.0503(9) 0.6965(8) 0.7538(4) 0.038(2) Uani 1 1 d . U . . .
C14 C 1.0160(9) 0.7358(8) 0.8143(4) 0.046(3) Uani 1 1 d . . . . .
H14 H 0.987149 0.668079 0.835520 0.055 Uiso 1 1 calc R U . . .
C15 C 1.1320(9) 0.7824(8) 0.8472(4) 0.067(4) Uani 1 1 d . . . . .
H15A H 1.205711 0.731044 0.844057 0.101 Uiso 1 1 calc R U . . .
H15B H 1.108737 0.791215 0.887287 0.101 Uiso 1 1 calc R U . . .
H15C H 1.156152 0.854845 0.831334 0.101 Uiso 1 1 calc R U . . .
C16 C 0.8972(8) 0.8193(7) 0.8152(4) 0.062(3) Uani 1 1 d . . . . .
H16A H 0.925284 0.892022 0.801008 0.093 Uiso 1 1 calc R U . . .
H16B H 0.865619 0.827102 0.854245 0.093 Uiso 1 1 calc R U . . .
H16C H 0.827025 0.790490 0.790904 0.093 Uiso 1 1 calc R U . . .
C17 C 0.9228(9) 0.4699(8) 0.6402(4) 0.051(3) Uani 1 1 d . . . . .
H17 H 0.845148 0.454922 0.664534 0.061 Uiso 1 1 calc R U . . .
C18 C 1.0063(9) 0.3588(8) 0.6375(4) 0.067(4) Uani 1 1 d . . . . .
H18A H 1.040426 0.341279 0.675469 0.100 Uiso 1 1 calc R U . . .
H18B H 1.078899 0.368995 0.611160 0.100 Uiso 1 1 calc R U . . .
H18C H 0.951023 0.297527 0.624151 0.100 Uiso 1 1 calc R U . . .
C19 C 0.8726(9) 0.5027(8) 0.5801(4) 0.080(4) Uani 1 1 d . . . . .
H19A H 0.823662 0.572538 0.582451 0.121 Uiso 1 1 calc R U . . .
H19B H 0.815643 0.443853 0.565331 0.121 Uiso 1 1 calc R U . . .
H19C H 0.946757 0.512426 0.554554 0.121 Uiso 1 1 calc R U . . .
C20 C 0.5930(9) 0.4349(9) 0.9171(4) 0.035(3) Uani 1 1 d . . . . .
C21 C 0.5232(9) 0.3431(8) 0.9371(4) 0.043(3) Uani 1 1 d . . . . .
H21 H 0.454727 0.311992 0.914909 0.051 Uiso 1 1 calc R U . . .
C22 C 0.5564(10) 0.2969(10) 0.9912(5) 0.059(3) Uani 1 1 d . . . . .
H22 H 0.511311 0.233588 1.005131 0.070 Uiso 1 1 calc R U . . .
C23 C 0.6541(10) 0.3447(9) 1.0230(4) 0.051(3) Uani 1 1 d . . . . .
H23 H 0.678782 0.309953 1.057719 0.061 Uiso 1 1 calc R U . . .
C24 C 0.7215(9) 0.4454(10) 1.0065(4) 0.037(3) Uani 1 1 d . . . . .
C25 C 0.6890(9) 0.4932(9) 0.9532(5) 0.040(3) Uani 1 1 d . . . . .
C26 C 0.7514(9) 0.5982(8) 0.9370(4) 0.039(3) Uani 1 1 d . . . . .
H26 H 0.731409 0.630328 0.901101 0.047 Uiso 1 1 calc R U . . .
C27 C 0.8382(10) 0.6511(10) 0.9726(4) 0.063(4) Uani 1 1 d . . . . .
H27 H 0.873992 0.721298 0.962842 0.075 Uiso 1 1 calc R U . . .
C28 C 0.8726(9) 0.5981(11) 1.0242(5) 0.063(4) Uani 1 1 d . . . . .
H28 H 0.935000 0.631840 1.048679 0.076 Uiso 1 1 calc R U . . .
C29 C 0.8150(10) 0.4943(9) 1.0402(5) 0.055(3) Uani 1 1 d . . . . .
H29 H 0.841717 0.458921 1.074453 0.066 Uiso 1 1 calc R U . . .


_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 N2 2.006(7) . ?
Pd1 N1 2.088(6) . ?
Pd1 Cl2 2.266(2) . ?
Pd1 Cl1 2.292(2) . ?
N1 C2 1.314(9) . ?
N1 C6 1.398(10) . ?
N2 C7 1.275(9) . ?
N2 C8 1.471(10) . ?
C2 C3 1.423(10) . ?
C2 C20 1.502(11) . ?
C3 C4 1.407(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.366(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.362(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.452(11) . ?
C7 H7 0.9300 . ?
C8 C9 1.408(11) . ?
C8 C13 1.439(12) . ?
C9 C10 1.389(11) . ?
C9 C17 1.561(12) . ?
C10 C11 1.388(11) . ?
C10 H10 0.9300 . ?
C11 C12 1.359(11) . ?
C11 H11 0.9300 . ?
C12 C13 1.402(11) . ?
C12 H12 0.9300 . ?
C13 C14 1.512(11) . ?
C14 C15 1.491(11) . ?
C14 C16 1.547(10) . ?
C14 H14 0.9800 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C19 1.521(11) . ?
C17 C18 1.556(11) . ?
C17 H17 0.9800 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.370(11) . ?
C20 C25 1.444(12) . ?
C21 C22 1.400(11) . ?
C21 H21 0.9300 . ?
C22 C23 1.346(12) . ?
C22 H22 0.9300 . ?
C23 C24 1.419(12) . ?
C23 H23 0.9300 . ?
C24 C29 1.345(12) . ?
C24 C25 1.388(12) . ?
C25 C26 1.437(11) . ?
C26 C27 1.347(11) . ?
C26 H26 0.9300 . ?
C27 C28 1.384(12) . ?
C27 H27 0.9300 . ?
C28 C29 1.403(12) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Pd1 N1 79.4(3) . . ?
N2 Pd1 Cl2 93.1(2) . . ?
N1 Pd1 Cl2 172.4(2) . . ?
N2 Pd1 Cl1 169.8(2) . . ?
N1 Pd1 Cl1 99.0(2) . . ?
Cl2 Pd1 Cl1 88.57(9) . . ?
C2 N1 C6 119.2(8) . . ?
C2 N1 Pd1 129.8(6) . . ?
C6 N1 Pd1 110.5(6) . . ?
C7 N2 C8 118.8(8) . . ?
C7 N2 Pd1 115.0(6) . . ?
C8 N2 Pd1 125.6(5) . . ?
N1 C2 C3 118.8(9) . . ?
N1 C2 C20 122.0(8) . . ?
C3 C2 C20 119.1(8) . . ?
C4 C3 C2 120.7(8) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C5 C4 C3 118.8(9) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C6 C5 C4 118.3(9) . . ?
C6 C5 H5 120.8 . . ?
C4 C5 H5 120.8 . . ?
C5 C6 N1 123.4(8) . . ?
C5 C6 C7 123.8(9) . . ?
N1 C6 C7 112.8(8) . . ?
N2 C7 C6 118.8(9) . . ?
N2 C7 H7 120.6 . . ?
C6 C7 H7 120.6 . . ?
C9 C8 C13 123.0(9) . . ?
C9 C8 N2 120.4(9) . . ?
C13 C8 N2 116.5(9) . . ?
C10 C9 C8 117.6(9) . . ?
C10 C9 C17 119.8(9) . . ?
C8 C9 C17 122.6(9) . . ?
C11 C10 C9 120.3(10) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C12 C11 C10 121.6(9) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C11 C12 C13 122.4(10) . . ?
C11 C12 H12 118.8 . . ?
C13 C12 H12 118.8 . . ?
C12 C13 C8 114.9(10) . . ?
C12 C13 C14 124.0(9) . . ?
C8 C13 C14 121.1(9) . . ?
C15 C14 C13 113.4(8) . . ?
C15 C14 C16 111.2(8) . . ?
C13 C14 C16 112.8(8) . . ?
C15 C14 H14 106.2 . . ?
C13 C14 H14 106.2 . . ?
C16 C14 H14 106.2 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 C17 C18 110.6(8) . . ?
C19 C17 C9 113.6(8) . . ?
C18 C17 C9 109.3(8) . . ?
C19 C17 H17 107.7 . . ?
C18 C17 H17 107.7 . . ?
C9 C17 H17 107.7 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C25 121.6(9) . . ?
C21 C20 C2 118.6(9) . . ?
C25 C20 C2 119.6(9) . . ?
C20 C21 C22 119.1(10) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
C23 C22 C21 119.4(11) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C23 C24 123.5(10) . . ?
C22 C23 H23 118.2 . . ?
C24 C23 H23 118.2 . . ?
C29 C24 C25 119.8(11) . . ?
C29 C24 C23 122.4(11) . . ?
C25 C24 C23 117.8(10) . . ?
C24 C25 C26 118.6(10) . . ?
C24 C25 C20 118.0(10) . . ?
C26 C25 C20 123.5(10) . . ?
C27 C26 C25 121.5(10) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C26 C27 C28 118.2(11) . . ?
C26 C27 H27 120.9 . . ?
C28 C27 H27 120.9 . . ?
C27 C28 C29 121.1(11) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 H28 119.4 . . ?
C24 C29 C28 120.6(11) . . ?
C24 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?

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
C6 N1 C2 C3 10.0(12) . . . . ?
Pd1 N1 C2 C3 -162.3(6) . . . . ?
C6 N1 C2 C20 -167.3(8) . . . . ?
Pd1 N1 C2 C20 20.4(13) . . . . ?
N1 C2 C3 C4 -6.0(13) . . . . ?
C20 C2 C3 C4 171.3(9) . . . . ?
C2 C3 C4 C5 -1.4(14) . . . . ?
C3 C4 C5 C6 4.4(14) . . . . ?
C4 C5 C6 N1 -0.3(14) . . . . ?
C4 C5 C6 C7 -179.1(8) . . . . ?
C2 N1 C6 C5 -7.2(13) . . . . ?
Pd1 N1 C6 C5 166.5(7) . . . . ?
C2 N1 C6 C7 171.6(7) . . . . ?
Pd1 N1 C6 C7 -14.7(9) . . . . ?
C8 N2 C7 C6 -176.3(8) . . . . ?
Pd1 N2 C7 C6 12.1(10) . . . . ?
C5 C6 C7 N2 -178.7(9) . . . . ?
N1 C6 C7 N2 2.4(12) . . . . ?
C7 N2 C8 C9 -76.6(11) . . . . ?
Pd1 N2 C8 C9 94.1(9) . . . . ?
C7 N2 C8 C13 107.4(9) . . . . ?
Pd1 N2 C8 C13 -81.9(9) . . . . ?
C13 C8 C9 C10 -4.1(14) . . . . ?
N2 C8 C9 C10 -179.8(8) . . . . ?
C13 C8 C9 C17 177.4(9) . . . . ?
N2 C8 C9 C17 1.7(14) . . . . ?
C8 C9 C10 C11 2.5(14) . . . . ?
C17 C9 C10 C11 -178.9(9) . . . . ?
C9 C10 C11 C12 -1.9(15) . . . . ?
C10 C11 C12 C13 2.8(15) . . . . ?
C11 C12 C13 C8 -3.9(13) . . . . ?
C11 C12 C13 C14 174.1(9) . . . . ?
C9 C8 C13 C12 4.6(13) . . . . ?
N2 C8 C13 C12 -179.5(7) . . . . ?
C9 C8 C13 C14 -173.4(8) . . . . ?
N2 C8 C13 C14 2.5(12) . . . . ?
C12 C13 C14 C15 -22.1(13) . . . . ?
C8 C13 C14 C15 155.7(9) . . . . ?
C12 C13 C14 C16 105.5(10) . . . . ?
C8 C13 C14 C16 -76.7(11) . . . . ?
C10 C9 C17 C19 -57.3(12) . . . . ?
C8 C9 C17 C19 121.2(10) . . . . ?
C10 C9 C17 C18 66.8(11) . . . . ?
C8 C9 C17 C18 -114.7(10) . . . . ?
N1 C2 C20 C21 -133.7(9) . . . . ?
C3 C2 C20 C21 49.1(12) . . . . ?
N1 C2 C20 C25 50.3(13) . . . . ?
C3 C2 C20 C25 -127.0(9) . . . . ?
C25 C20 C21 C22 -7.3(14) . . . . ?
C2 C20 C21 C22 176.7(8) . . . . ?
C20 C21 C22 C23 1.3(15) . . . . ?
C21 C22 C23 C24 4.2(16) . . . . ?
C22 C23 C24 C29 177.2(10) . . . . ?
C22 C23 C24 C25 -3.5(15) . . . . ?
C29 C24 C25 C26 -3.6(14) . . . . ?
C23 C24 C25 C26 177.0(8) . . . . ?
C29 C24 C25 C20 176.9(9) . . . . ?
C23 C24 C25 C20 -2.5(13) . . . . ?
C21 C20 C25 C24 7.9(14) . . . . ?
C2 C20 C25 C24 -176.2(8) . . . . ?
C21 C20 C25 C26 -171.5(8) . . . . ?
C2 C20 C25 C26 4.4(13) . . . . ?
C24 C25 C26 C27 -1.0(14) . . . . ?
C20 C25 C26 C27 178.4(9) . . . . ?
C25 C26 C27 C28 4.0(15) . . . . ?
C26 C27 C28 C29 -2.5(16) . . . . ?
C25 C24 C29 C28 5.1(15) . . . . ?
C23 C24 C29 C28 -175.5(9) . . . . ?
C27 C28 C29 C24 -2.1(16) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C7 H7 Cl1 0.93 2.60 3.512(9) 167.4 2_656 yes
C7 H7 Cl1 0.93 2.60 3.512(9) 167.4 2_656 yes
C7 H7 Cl1 0.93 2.60 3.512(9) 167.4 2_656 yes

_refine_diff_density_max         0.583
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.120

