# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_20788
_database_code_depnum_ccdc_archive 'CCDC 1916800'
loop_
_audit_author_name
_audit_author_address
'NHCs palladium'
;Guangdong Pharmaceutical University
China
;
_audit_update_record             
;
2019-05-17 deposited with the CCDC.	2019-08-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C88 H73 Cl10 N3 Pd'
_chemical_formula_weight         1633.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   17.9223(5)
_cell_length_b                   20.5932(6)
_cell_length_c                   21.0729(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.834(3)
_cell_angle_gamma                90.00
_cell_volume                     7638.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    151(2)
_cell_measurement_reflns_used    7198
_cell_measurement_theta_min      4.2580
_cell_measurement_theta_max      62.4510

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3352
_exptl_absorpt_coefficient_mu    5.555
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.2397
_exptl_absorpt_correction_T_max  0.3746
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      151(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 16.0855
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13171
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_sigmaI/netI    0.0689
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.30
_diffrn_reflns_theta_max         62.76
_reflns_number_total             5984
_reflns_number_gt                5273
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1459P)²+27.1707P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00046(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5984
_refine_ls_number_parameters     432
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0750
_refine_ls_wR_factor_ref         0.2229
_refine_ls_wR_factor_gt          0.2099
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.115
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.5000 0.25235(2) 0.2500 0.0092(3) Uani 1 2 d SU . .
Cl1 Cl 0.63044(7) 0.25630(5) 0.27350(6) 0.0092(3) Uani 1 1 d . . .
N1 N 0.5000 0.1478(3) 0.2500 0.0139(12) Uani 1 2 d S . .
N2 N 0.4785(2) 0.3875(2) 0.29543(17) 0.0099(6) Uani 1 1 d . . .
C1 C 0.4417(3) 0.1141(3) 0.2164(3) 0.0209(11) Uani 1 1 d . . .
H1 H 0.4009 0.1369 0.1929 0.025 Uiso 1 1 calc R . .
C2 C 0.4395(3) 0.0478(3) 0.2152(3) 0.0272(13) Uani 1 1 d U . .
H2 H 0.3979 0.0262 0.1914 0.033 Uiso 1 1 calc R . .
C3 C 0.5000 0.0130(5) 0.2500 0.0320(19) Uani 1 2 d SU . .
H3 H 0.5000 -0.0322 0.2500 0.038 Uiso 1 2 calc SR . .
C4 C 0.5000 0.3485(4) 0.2500 0.0099(6) Uani 1 2 d S . .
C5 C 0.4878(2) 0.4520(2) 0.2790(2) 0.0099(6) Uani 1 1 d U . .
C6 C 0.4845(3) 0.5184(3) 0.3027(3) 0.0244(6) Uani 1 1 d . . .
C7 C 0.4717(3) 0.5487(3) 0.3575(3) 0.0244(6) Uani 1 1 d . . .
H7 H 0.4613 0.5251 0.3925 0.029 Uiso 1 1 calc R . .
C8 C 0.4751(3) 0.6180(3) 0.3590(3) 0.0244(6) Uani 1 1 d . . .
H8 H 0.4680 0.6394 0.3963 0.029 Uiso 1 1 calc R . .
C9 C 0.4883(3) 0.6541(3) 0.3079(3) 0.0244(6) Uani 1 1 d . . .
H9 H 0.4896 0.6992 0.3111 0.029 Uiso 1 1 calc R . .
C10 C 0.5000 0.6241(4) 0.2500 0.0244(6) Uani 1 2 d S . .
C11 C 0.5000 0.5564(4) 0.2500 0.0244(6) Uani 1 2 d S . .
C12 C 0.4417(3) 0.3677(2) 0.3484(2) 0.0106(10) Uani 1 1 d . . .
C13 C 0.4864(2) 0.3400(2) 0.4032(2) 0.0106(10) Uani 1 1 d . . .
C14 C 0.4507(3) 0.3218(2) 0.4533(2) 0.0155(10) Uani 1 1 d . . .
H14 H 0.4797 0.3029 0.4899 0.019 Uiso 1 1 calc R . .
C15 C 0.3735(3) 0.3306(3) 0.4510(2) 0.0167(11) Uani 1 1 d . . .
C16 C 0.3310(3) 0.3581(3) 0.3956(2) 0.0154(11) Uani 1 1 d . . .
H16 H 0.2790 0.3635 0.3933 0.018 Uiso 1 1 calc R . .
C17 C 0.3632(3) 0.3780(2) 0.3427(2) 0.0122(10) Uani 1 1 d U . .
C18 C 0.3370(3) 0.3105(3) 0.5062(3) 0.0246(12) Uani 1 1 d . . .
H18A H 0.3490 0.2659 0.5167 0.037 Uiso 1 1 calc R . .
H18B H 0.2829 0.3154 0.4942 0.037 Uiso 1 1 calc R . .
H18C H 0.3557 0.3372 0.5431 0.037 Uiso 1 1 calc R . .
C19 C 0.5725(3) 0.3335(2) 0.4093(2) 0.0117(10) Uani 1 1 d . . .
H19 H 0.5822 0.3217 0.3666 0.014 Uiso 1 1 calc R . .
C20 C 0.6031(3) 0.2778(3) 0.4555(3) 0.0172(12) Uani 1 1 d . . .
C21 C 0.5839(3) 0.2154(3) 0.4349(3) 0.0252(13) Uani 1 1 d . . .
H21 H 0.5558 0.2086 0.3937 0.030 Uiso 1 1 calc R . .
C22 C 0.6060(4) 0.1623(3) 0.4751(3) 0.0379(16) Uani 1 1 d . . .
H22 H 0.5924 0.1205 0.4608 0.045 Uiso 1 1 calc R . .
C23 C 0.6482(4) 0.1721(4) 0.5363(4) 0.0445(18) Uani 1 1 d . . .
H23 H 0.6631 0.1369 0.5633 0.053 Uiso 1 1 calc R . .
C24 C 0.6679(4) 0.2336(4) 0.5568(3) 0.0437(18) Uani 1 1 d . . .
H24 H 0.6965 0.2402 0.5979 0.052 Uiso 1 1 calc R . .
C25 C 0.6454(3) 0.2871(3) 0.5164(3) 0.0315(14) Uani 1 1 d . . .
H25 H 0.6591 0.3289 0.5308 0.038 Uiso 1 1 calc R . .
C26 C 0.6125(3) 0.3982(3) 0.4277(2) 0.0134(10) Uani 1 1 d . . .
C27 C 0.6785(3) 0.4124(3) 0.4039(3) 0.0252(12) Uani 1 1 d . . .
H27 H 0.6961 0.3835 0.3761 0.030 Uiso 1 1 calc R . .
C28 C 0.7173(3) 0.4693(3) 0.4217(3) 0.0360(15) Uani 1 1 d . . .
H28 H 0.7613 0.4784 0.4060 0.043 Uiso 1 1 calc R . .
C29 C 0.6917(4) 0.5132(3) 0.4624(3) 0.0355(15) Uani 1 1 d . . .
H29 H 0.7184 0.5514 0.4741 0.043 Uiso 1 1 calc R . .
C30 C 0.6269(3) 0.5001(3) 0.4853(3) 0.0317(14) Uani 1 1 d . . .
H30 H 0.6093 0.5297 0.5123 0.038 Uiso 1 1 calc R . .
C31 C 0.5875(3) 0.4430(3) 0.4687(3) 0.0221(12) Uani 1 1 d . . .
H31 H 0.5438 0.4344 0.4850 0.027 Uiso 1 1 calc R . .
C32 C 0.3137(3) 0.4103(3) 0.2846(2) 0.0156(11) Uani 1 1 d . . .
H32 H 0.3415 0.4070 0.2489 0.019 Uiso 1 1 calc R . .
C33 C 0.2358(3) 0.3786(3) 0.2610(2) 0.0156(11) Uani 1 1 d U . .
C34 C 0.1795(3) 0.4141(3) 0.2218(3) 0.0224(12) Uani 1 1 d . . .
H34 H 0.1889 0.4571 0.2124 0.027 Uiso 1 1 calc R . .
C35 C 0.1095(3) 0.3870(3) 0.1963(3) 0.0320(14) Uani 1 1 d . . .
H35 H 0.0728 0.4116 0.1698 0.038 Uiso 1 1 calc R . .
C36 C 0.0941(3) 0.3231(3) 0.2102(3) 0.0368(16) Uani 1 1 d . . .
H36 H 0.0470 0.3049 0.1937 0.044 Uiso 1 1 calc R . .
C37 C 0.1497(3) 0.2870(3) 0.2487(3) 0.0306(14) Uani 1 1 d . . .
H37 H 0.1399 0.2441 0.2582 0.037 Uiso 1 1 calc R . .
C38 C 0.2202(3) 0.3139(3) 0.2734(2) 0.0193(11) Uani 1 1 d U . .
H38 H 0.2574 0.2885 0.2984 0.023 Uiso 1 1 calc R . .
C39 C 0.3027(3) 0.4829(3) 0.2958(3) 0.0199(12) Uani 1 1 d . . .
C40 C 0.3138(3) 0.5279(3) 0.2492(3) 0.0274(13) Uani 1 1 d . . .
H40 H 0.3309 0.5138 0.2125 0.033 Uiso 1 1 calc R . .
C41 C 0.2999(4) 0.5930(3) 0.2566(3) 0.0383(16) Uani 1 1 d U . .
H41 H 0.3072 0.6222 0.2246 0.046 Uiso 1 1 calc R . .
C42 C 0.2753(4) 0.6153(3) 0.3106(4) 0.0425(17) Uani 1 1 d U . .
H42 H 0.2663 0.6594 0.3154 0.051 Uiso 1 1 calc R . .
C43 C 0.2639(4) 0.5710(3) 0.3580(4) 0.0414(17) Uani 1 1 d . . .
H43 H 0.2471 0.5854 0.3947 0.050 Uiso 1 1 calc R . .
C44 C 0.2777(3) 0.5055(3) 0.3506(3) 0.0268(13) Uani 1 1 d . . .
H44 H 0.2702 0.4763 0.3825 0.032 Uiso 1 1 calc R . .
Cl2 Cl 0.29375(10) 0.17193(9) 0.39614(8) 0.0449(5) Uani 1 1 d . . .
Cl3 Cl 0.41031(12) 0.07821(11) 0.38134(9) 0.0604(6) Uani 1 1 d . . .
C45 C 0.3676(4) 0.1523(4) 0.3553(4) 0.051(2) Uani 1 1 d . . .
H45A H 0.3475 0.1499 0.3093 0.061 Uiso 1 1 calc R . .
H45B H 0.4056 0.1863 0.3624 0.061 Uiso 1 1 calc R . .
Cl4 Cl 0.10520(12) 0.35358(16) 0.38512(11) 0.0790(8) Uani 1 1 d . A .
Cl5 Cl 0.0902(8) 0.4753(5) 0.4489(6) 0.139(5) Uani 0.50 1 d P A 1
Cl6 Cl 0.0441(4) 0.4620(5) 0.4438(4) 0.088(2) Uani 0.50 1 d P A 2
C46 C 0.0684(6) 0.3854(6) 0.4482(4) 0.087(4) Uani 1 1 d . . .
H46A H 0.0920 0.3654 0.4887 0.104 Uiso 0.50 1 calc PR A 1
H46B H 0.0140 0.3781 0.4416 0.104 Uiso 0.50 1 calc PR A 1
H46C H 0.0239 0.3601 0.4524 0.104 Uiso 0.50 1 calc PR A 2
H46D H 0.1056 0.3792 0.4875 0.104 Uiso 0.50 1 calc PR 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 C4 1.979(7) . ?
Pd1 N1 2.154(6) . ?
Pd1 Cl1 2.2983(12) . ?
Pd1 Cl1 2.2983(12) 2_655 ?
N1 C1 1.340(6) . ?
N1 C1 1.340(6) 2_655 ?
N2 C4 1.361(6) . ?
N2 C5 1.391(6) . ?
N2 C12 1.457(6) . ?
C1 C2 1.366(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.389(8) . ?
C2 H2 0.9300 . ?
C3 C2 1.389(8) 2_655 ?
C3 H3 0.9300 . ?
C4 N2 1.361(6) 2_655 ?
C5 C5 1.372(9) 2_655 ?
C5 C6 1.461(7) . ?
C6 C7 1.370(8) . ?
C6 C11 1.428(8) . ?
C7 C8 1.427(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.367(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.417(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.395(11) . ?
C10 C9 1.417(7) 2_655 ?
C11 C6 1.428(8) 2_655 ?
C12 C13 1.398(7) . ?
C12 C17 1.406(7) . ?
C13 C14 1.384(7) . ?
C13 C19 1.531(6) . ?
C14 C15 1.389(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.389(7) . ?
C15 C18 1.497(7) . ?
C16 C17 1.408(7) . ?
C16 H16 0.9300 . ?
C17 C32 1.523(7) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C26 1.529(7) . ?
C19 C20 1.536(7) . ?
C19 H19 0.9800 . ?
C20 C25 1.377(8) . ?
C20 C21 1.378(9) . ?
C21 C22 1.394(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.380(11) . ?
C22 H22 0.9300 . ?
C23 C24 1.363(11) . ?
C23 H23 0.9300 . ?
C24 C25 1.404(10) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C31 1.393(8) . ?
C26 C27 1.399(8) . ?
C27 C28 1.378(9) . ?
C27 H27 0.9300 . ?
C28 C29 1.381(10) . ?
C28 H28 0.9300 . ?
C29 C30 1.365(10) . ?
C29 H29 0.9300 . ?
C30 C31 1.381(8) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C39 1.532(7) . ?
C32 C33 1.536(7) . ?
C32 H32 0.9800 . ?
C33 C34 1.386(8) . ?
C33 C38 1.397(8) . ?
C34 C35 1.387(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.385(9) . ?
C35 H35 0.9300 . ?
C36 C37 1.379(9) . ?
C36 H36 0.9300 . ?
C37 C38 1.387(8) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C40 1.392(8) . ?
C39 C44 1.395(8) . ?
C40 C41 1.378(9) . ?
C40 H40 0.9300 . ?
C41 C42 1.374(11) . ?
C41 H41 0.9300 . ?
C42 C43 1.398(11) . ?
C42 H42 0.9300 . ?
C43 C44 1.385(9) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
Cl2 C45 1.757(7) . ?
Cl3 C45 1.748(8) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
Cl4 C46 1.721(10) . ?
Cl5 C46 1.893(17) . ?
Cl6 C46 1.636(15) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 H46C 0.9700 . ?
C46 H46D 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 Pd1 N1 180.000(1) . . ?
C4 Pd1 Cl1 87.97(3) . . ?
N1 Pd1 Cl1 92.03(3) . . ?
C4 Pd1 Cl1 87.97(3) . 2_655 ?
N1 Pd1 Cl1 92.03(3) . 2_655 ?
Cl1 Pd1 Cl1 175.95(5) . 2_655 ?
C1 N1 C1 117.7(7) . 2_655 ?
C1 N1 Pd1 121.1(3) . . ?
C1 N1 Pd1 121.1(3) 2_655 . ?
C4 N2 C5 109.0(4) . . ?
C4 N2 C12 127.0(4) . . ?
C5 N2 C12 123.4(4) . . ?
N1 C1 C2 122.9(5) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C1 C2 C3 119.3(6) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C2 C3 C2 117.8(9) 2_655 . ?
C2 C3 H3 121.1 2_655 . ?
C2 C3 H3 121.1 . . ?
N2 C4 N2 107.5(6) 2_655 . ?
N2 C4 Pd1 126.2(3) 2_655 . ?
N2 C4 Pd1 126.2(3) . . ?
C5 C5 N2 107.2(2) 2_655 . ?
C5 C5 C6 110.2(3) 2_655 . ?
N2 C5 C6 142.6(5) . . ?
C7 C6 C11 119.6(5) . . ?
C7 C6 C5 137.6(6) . . ?
C11 C6 C5 102.7(5) . . ?
C6 C7 C8 117.4(6) . . ?
C6 C7 H7 121.3 . . ?
C8 C7 H7 121.3 . . ?
C9 C8 C7 122.7(5) . . ?
C9 C8 H8 118.6 . . ?
C7 C8 H8 118.6 . . ?
C8 C9 C10 121.1(5) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C11 C10 C9 115.8(4) . 2_655 ?
C11 C10 C9 115.8(4) . . ?
C9 C10 C9 128.3(7) 2_655 . ?
C10 C11 C6 123.2(3) . 2_655 ?
C10 C11 C6 123.2(3) . . ?
C6 C11 C6 113.6(7) 2_655 . ?
C13 C12 C17 122.7(4) . . ?
C13 C12 N2 118.4(4) . . ?
C17 C12 N2 118.8(4) . . ?
C14 C13 C12 117.8(4) . . ?
C14 C13 C19 121.0(4) . . ?
C12 C13 C19 121.2(4) . . ?
C13 C14 C15 122.5(4) . . ?
C13 C14 H14 118.7 . . ?
C15 C14 H14 118.7 . . ?
C14 C15 C16 118.0(5) . . ?
C14 C15 C18 121.0(5) . . ?
C16 C15 C18 121.1(5) . . ?
C15 C16 C17 122.8(5) . . ?
C15 C16 H16 118.6 . . ?
C17 C16 H16 118.6 . . ?
C12 C17 C16 116.2(4) . . ?
C12 C17 C32 123.8(4) . . ?
C16 C17 C32 120.0(4) . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C26 C19 C13 111.2(4) . . ?
C26 C19 C20 113.4(4) . . ?
C13 C19 C20 110.7(4) . . ?
C26 C19 H19 107.1 . . ?
C13 C19 H19 107.1 . . ?
C20 C19 H19 107.1 . . ?
C25 C20 C21 119.0(6) . . ?
C25 C20 C19 123.7(5) . . ?
C21 C20 C19 117.3(5) . . ?
C20 C21 C22 120.9(6) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C23 C22 C21 119.8(7) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C24 C23 C22 119.7(6) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C25 120.6(6) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C20 C25 C24 120.1(6) . . ?
C20 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C31 C26 C27 118.4(5) . . ?
C31 C26 C19 123.0(4) . . ?
C27 C26 C19 118.6(5) . . ?
C28 C27 C26 119.8(6) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C27 C28 C29 121.0(6) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
C30 C29 C28 119.6(6) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C29 C30 C31 120.4(6) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C30 C31 C26 120.8(5) . . ?
C30 C31 H31 119.6 . . ?
C26 C31 H31 119.6 . . ?
C17 C32 C39 112.0(4) . . ?
C17 C32 C33 115.6(4) . . ?
C39 C32 C33 109.2(4) . . ?
C17 C32 H32 106.5 . . ?
C39 C32 H32 106.5 . . ?
C33 C32 H32 106.5 . . ?
C34 C33 C38 117.7(5) . . ?
C34 C33 C32 119.0(5) . . ?
C38 C33 C32 123.1(4) . . ?
C33 C34 C35 121.5(6) . . ?
C33 C34 H34 119.3 . . ?
C35 C34 H34 119.3 . . ?
C36 C35 C34 120.2(5) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C37 C36 C35 119.0(5) . . ?
C37 C36 H36 120.5 . . ?
C35 C36 H36 120.5 . . ?
C36 C37 C38 120.8(6) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 H37 119.6 . . ?
C37 C38 C33 120.7(5) . . ?
C37 C38 H38 119.6 . . ?
C33 C38 H38 119.6 . . ?
C40 C39 C44 118.2(5) . . ?
C40 C39 C32 120.1(5) . . ?
C44 C39 C32 121.6(5) . . ?
C41 C40 C39 121.0(6) . . ?
C41 C40 H40 119.5 . . ?
C39 C40 H40 119.5 . . ?
C42 C41 C40 120.8(7) . . ?
C42 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C41 C42 C43 119.1(7) . . ?
C41 C42 H42 120.4 . . ?
C43 C42 H42 120.4 . . ?
C44 C43 C42 120.1(7) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C39 120.7(6) . . ?
C43 C44 H44 119.6 . . ?
C39 C44 H44 119.6 . . ?
Cl3 C45 Cl2 111.9(4) . . ?
Cl3 C45 H45A 109.2 . . ?
Cl2 C45 H45A 109.2 . . ?
Cl3 C45 H45B 109.2 . . ?
Cl2 C45 H45B 109.2 . . ?
H45A C45 H45B 107.9 . . ?
Cl6 C46 Cl4 117.4(7) . . ?
Cl6 C46 Cl5 26.9(5) . . ?
Cl4 C46 Cl5 105.7(7) . . ?
Cl6 C46 H46A 121.7 . . ?
Cl4 C46 H46A 110.6 . . ?
Cl5 C46 H46A 110.6 . . ?
Cl6 C46 H46B 83.7 . . ?
Cl4 C46 H46B 110.6 . . ?
Cl5 C46 H46B 110.6 . . ?
H46A C46 H46B 108.7 . . ?
Cl6 C46 H46C 108.0 . . ?
Cl4 C46 H46C 108.0 . . ?
Cl5 C46 H46C 134.1 . . ?
H46A C46 H46C 85.5 . . ?
H46B C46 H46C 27.1 . . ?
Cl6 C46 H46D 108.0 . . ?
Cl4 C46 H46D 108.0 . . ?
Cl5 C46 H46D 90.8 . . ?
H46A C46 H46D 22.5 . . ?
H46B C46 H46D 127.8 . . ?
H46C C46 H46D 107.2 . . ?

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
C4 Pd1 N1 C1 37(100) . . . . ?
Cl1 Pd1 N1 C1 -154.9(3) . . . . ?
Cl1 Pd1 N1 C1 25.1(3) 2_655 . . . ?
C4 Pd1 N1 C1 -143(100) . . . 2_655 ?
Cl1 Pd1 N1 C1 25.1(3) . . . 2_655 ?
Cl1 Pd1 N1 C1 -154.9(3) 2_655 . . 2_655 ?
C1 N1 C1 C2 0.1(4) 2_655 . . . ?
Pd1 N1 C1 C2 -179.9(4) . . . . ?
N1 C1 C2 C3 -0.2(8) . . . . ?
C1 C2 C3 C2 0.1(4) . . . 2_655 ?
C5 N2 C4 N2 -1.0(2) . . . 2_655 ?
C12 N2 C4 N2 171.1(4) . . . 2_655 ?
C5 N2 C4 Pd1 179.0(2) . . . . ?
C12 N2 C4 Pd1 -8.9(4) . . . . ?
N1 Pd1 C4 N2 -121(100) . . . 2_655 ?
Cl1 Pd1 C4 N2 71.20(18) . . . 2_655 ?
Cl1 Pd1 C4 N2 -108.80(18) 2_655 . . 2_655 ?
N1 Pd1 C4 N2 59(100) . . . . ?
Cl1 Pd1 C4 N2 -108.80(18) . . . . ?
Cl1 Pd1 C4 N2 71.20(18) 2_655 . . . ?
C4 N2 C5 C5 2.7(5) . . . 2_655 ?
C12 N2 C5 C5 -169.8(4) . . . 2_655 ?
C4 N2 C5 C6 -173.1(5) . . . . ?
C12 N2 C5 C6 14.4(8) . . . . ?
C5 C5 C6 C7 -172.9(6) 2_655 . . . ?
N2 C5 C6 C7 2.9(11) . . . . ?
C5 C5 C6 C11 6.7(6) 2_655 . . . ?
N2 C5 C6 C11 -177.5(5) . . . . ?
C11 C6 C7 C8 -0.2(7) . . . . ?
C5 C6 C7 C8 179.3(5) . . . . ?
C6 C7 C8 C9 1.8(7) . . . . ?
C7 C8 C9 C10 -0.4(7) . . . . ?
C8 C9 C10 C11 -2.3(5) . . . . ?
C8 C9 C10 C9 177.7(5) . . . 2_655 ?
C9 C10 C11 C6 3.9(3) 2_655 . . 2_655 ?
C9 C10 C11 C6 -176.1(3) . . . 2_655 ?
C9 C10 C11 C6 -176.1(3) 2_655 . . . ?
C9 C10 C11 C6 3.9(3) . . . . ?
C7 C6 C11 C10 -2.7(5) . . . . ?
C5 C6 C11 C10 177.6(2) . . . . ?
C7 C6 C11 C6 177.3(5) . . . 2_655 ?
C5 C6 C11 C6 -2.4(2) . . . 2_655 ?
C4 N2 C12 C13 78.4(5) . . . . ?
C5 N2 C12 C13 -110.4(5) . . . . ?
C4 N2 C12 C17 -102.4(5) . . . . ?
C5 N2 C12 C17 68.7(5) . . . . ?
C17 C12 C13 C14 0.5(7) . . . . ?
N2 C12 C13 C14 179.6(4) . . . . ?
C17 C12 C13 C19 -176.2(4) . . . . ?
N2 C12 C13 C19 2.9(7) . . . . ?
C12 C13 C14 C15 -0.6(7) . . . . ?
C19 C13 C14 C15 176.1(5) . . . . ?
C13 C14 C15 C16 0.8(8) . . . . ?
C13 C14 C15 C18 -179.8(5) . . . . ?
C14 C15 C16 C17 -1.0(8) . . . . ?
C18 C15 C16 C17 179.6(5) . . . . ?
C13 C12 C17 C16 -0.7(7) . . . . ?
N2 C12 C17 C16 -179.8(4) . . . . ?
C13 C12 C17 C32 177.7(5) . . . . ?
N2 C12 C17 C32 -1.4(7) . . . . ?
C15 C16 C17 C12 0.9(7) . . . . ?
C15 C16 C17 C32 -177.5(5) . . . . ?
C14 C13 C19 C26 -98.5(5) . . . . ?
C12 C13 C19 C26 78.1(5) . . . . ?
C14 C13 C19 C20 28.4(6) . . . . ?
C12 C13 C19 C20 -155.0(5) . . . . ?
C26 C19 C20 C25 17.7(7) . . . . ?
C13 C19 C20 C25 -108.0(6) . . . . ?
C26 C19 C20 C21 -165.0(4) . . . . ?
C13 C19 C20 C21 69.3(6) . . . . ?
C25 C20 C21 C22 0.7(8) . . . . ?
C19 C20 C21 C22 -176.7(5) . . . . ?
C20 C21 C22 C23 -0.5(10) . . . . ?
C21 C22 C23 C24 -0.1(11) . . . . ?
C22 C23 C24 C25 0.3(12) . . . . ?
C21 C20 C25 C24 -0.5(9) . . . . ?
C19 C20 C25 C24 176.8(6) . . . . ?
C23 C24 C25 C20 0.0(12) . . . . ?
C13 C19 C26 C31 35.1(6) . . . . ?
C20 C19 C26 C31 -90.4(6) . . . . ?
C13 C19 C26 C27 -146.8(4) . . . . ?
C20 C19 C26 C27 87.8(5) . . . . ?
C31 C26 C27 C28 0.7(8) . . . . ?
C19 C26 C27 C28 -177.6(5) . . . . ?
C26 C27 C28 C29 -0.6(9) . . . . ?
C27 C28 C29 C30 -0.1(10) . . . . ?
C28 C29 C30 C31 0.7(9) . . . . ?
C29 C30 C31 C26 -0.7(9) . . . . ?
C27 C26 C31 C30 -0.1(8) . . . . ?
C19 C26 C31 C30 178.1(5) . . . . ?
C12 C17 C32 C39 -96.1(6) . . . . ?
C16 C17 C32 C39 82.3(6) . . . . ?
C12 C17 C32 C33 138.1(5) . . . . ?
C16 C17 C32 C33 -43.6(6) . . . . ?
C17 C32 C33 C34 161.6(5) . . . . ?
C39 C32 C33 C34 34.3(6) . . . . ?
C17 C32 C33 C38 -23.0(7) . . . . ?
C39 C32 C33 C38 -150.3(5) . . . . ?
C38 C33 C34 C35 0.9(8) . . . . ?
C32 C33 C34 C35 176.6(5) . . . . ?
C33 C34 C35 C36 0.5(10) . . . . ?
C34 C35 C36 C37 -1.0(10) . . . . ?
C35 C36 C37 C38 0.0(10) . . . . ?
C36 C37 C38 C33 1.5(9) . . . . ?
C34 C33 C38 C37 -1.9(8) . . . . ?
C32 C33 C38 C37 -177.4(5) . . . . ?
C17 C32 C39 C40 131.5(5) . . . . ?
C33 C32 C39 C40 -99.2(5) . . . . ?
C17 C32 C39 C44 -51.9(6) . . . . ?
C33 C32 C39 C44 77.4(6) . . . . ?
C44 C39 C40 C41 -0.5(8) . . . . ?
C32 C39 C40 C41 176.1(5) . . . . ?
C39 C40 C41 C42 0.6(9) . . . . ?
C40 C41 C42 C43 -0.5(9) . . . . ?
C41 C42 C43 C44 0.3(9) . . . . ?
C42 C43 C44 C39 -0.2(8) . . . . ?
C40 C39 C44 C43 0.3(7) . . . . ?
C32 C39 C44 C43 -176.3(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        62.76
_diffrn_measured_fraction_theta_full 0.972
_refine_diff_density_max         2.368
_refine_diff_density_min         -2.986
_refine_diff_density_rms         0.172
####################################################################### 
# 
# 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_exp_9602
_database_code_depnum_ccdc_archive 'CCDC 1916801'
loop_
_audit_author_name
_audit_author_address
'NHCs palladium'
;Guangdong Pharmaceutical University
China
;
_audit_update_record             
;
2019-05-17 deposited with the CCDC.	2019-08-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H65 Cl2 N3 O2 Pd'
_chemical_formula_weight         1325.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   17.6466(4)
_cell_length_b                   20.7167(5)
_cell_length_c                   20.3473(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.896(3)
_cell_angle_gamma                90.00
_cell_volume                     7399.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    281.05(10)
_cell_measurement_reflns_used    5107
_cell_measurement_theta_min      3.2640
_cell_measurement_theta_max      66.8230

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2744
_exptl_absorpt_coefficient_mu    3.049
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.3751
_exptl_absorpt_correction_T_max  0.4615
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      281.05(10)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'sealed X-ray tube'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.5058
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16165
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0544
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.30
_diffrn_reflns_theta_max         67.05
_reflns_number_total             6489
_reflns_number_gt                5059
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0410P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6489
_refine_ls_number_parameters     419
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0384
_refine_ls_wR_factor_ref         0.0909
_refine_ls_wR_factor_gt          0.0838
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_restrained_S_all      0.995
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5000 0.64869(17) 0.2500 0.0231(8) Uani 1 2 d S . .
C2 C 0.48606(13) 0.54572(12) 0.27928(13) 0.0256(6) Uani 1 1 d . . .
C3 C 0.47938(13) 0.47935(12) 0.30352(13) 0.0275(6) Uani 1 1 d . . .
C4 C 0.46077(14) 0.44948(14) 0.35939(15) 0.0348(7) Uani 1 1 d . . .
H4 H 0.4470 0.4736 0.3960 0.042 Uiso 1 1 calc R . .
C5 C 0.46281(16) 0.38068(15) 0.36086(17) 0.0428(8) Uani 1 1 d . . .
H5 H 0.4512 0.3591 0.3998 0.051 Uiso 1 1 calc R . .
C6 C 0.48070(16) 0.34469(14) 0.30874(17) 0.0446(8) Uani 1 1 d . . .
H6 H 0.4803 0.2989 0.3117 0.053 Uiso 1 1 calc R . .
C7 C 0.5000 0.37463(19) 0.2500 0.0372(10) Uani 1 2 d S . .
C8 C 0.5000 0.44196(18) 0.2500 0.0299(9) Uani 1 2 d S . .
C9 C 0.43472(13) 0.62975(12) 0.35232(13) 0.0258(6) Uani 1 1 d . . .
C10 C 0.35501(13) 0.61954(12) 0.34956(14) 0.0283(6) Uani 1 1 d . . .
C11 C 0.31945(14) 0.63932(13) 0.40346(14) 0.0306(6) Uani 1 1 d . . .
H11 H 0.2660 0.6334 0.4029 0.037 Uiso 1 1 calc R . .
C12 C 0.35922(14) 0.66749(13) 0.45836(14) 0.0317(6) Uani 1 1 d . . .
C13 C 0.43747(14) 0.67622(13) 0.46054(14) 0.0306(6) Uani 1 1 d . . .
H13 H 0.4647 0.6953 0.4983 0.037 Uiso 1 1 calc R . .
C14 C 0.47597(13) 0.65717(12) 0.40756(13) 0.0262(6) Uani 1 1 d . . .
C15 C 0.35273(19) 0.7115(2) 0.56589(18) 0.0662(12) Uani 1 1 d . . .
H15A H 0.3876 0.6796 0.5880 0.099 Uiso 1 1 calc R . .
H15B H 0.3147 0.7239 0.5954 0.099 Uiso 1 1 calc R . .
H15C H 0.3816 0.7497 0.5549 0.099 Uiso 1 1 calc R . .
C16 C 0.30957(14) 0.58698(13) 0.29104(14) 0.0295(6) Uani 1 1 d . . .
H16 H 0.3415 0.5898 0.2533 0.035 Uiso 1 1 calc R . .
C17 C 0.23255(14) 0.61918(14) 0.26731(14) 0.0317(6) Uani 1 1 d . . .
C18 C 0.21543(14) 0.68267(14) 0.27974(15) 0.0360(7) Uani 1 1 d . . .
H18 H 0.2508 0.7080 0.3071 0.043 Uiso 1 1 calc R . .
C19 C 0.14722(16) 0.71050(15) 0.25304(17) 0.0439(8) Uani 1 1 d . . .
H19 H 0.1365 0.7543 0.2623 0.053 Uiso 1 1 calc R . .
C20 C 0.09546(17) 0.67484(16) 0.21336(19) 0.0544(9) Uani 1 1 d . . .
H20 H 0.0484 0.6935 0.1961 0.065 Uiso 1 1 calc R . .
C21 C 0.11218(16) 0.61175(16) 0.19863(17) 0.0487(8) Uani 1 1 d . . .
H21 H 0.0774 0.5874 0.1698 0.058 Uiso 1 1 calc R . .
C22 C 0.17957(15) 0.58388(15) 0.22574(15) 0.0388(7) Uani 1 1 d . . .
H22 H 0.1900 0.5401 0.2160 0.047 Uiso 1 1 calc R . .
C23 C 0.29708(14) 0.51480(14) 0.30321(16) 0.0364(7) Uani 1 1 d . . .
C24 C 0.30747(16) 0.47051(15) 0.25320(17) 0.0460(8) Uani 1 1 d . . .
H24 H 0.3257 0.4850 0.2134 0.055 Uiso 1 1 calc R . .
C25 C 0.29145(19) 0.40564(16) 0.2609(2) 0.0589(10) Uani 1 1 d . . .
H25 H 0.2983 0.3762 0.2262 0.071 Uiso 1 1 calc R . .
C26 C 0.26572(18) 0.38367(17) 0.3184(2) 0.0674(13) Uani 1 1 d . . .
H26 H 0.2543 0.3392 0.3234 0.081 Uiso 1 1 calc R . .
C27 C 0.25666(17) 0.42637(17) 0.3685(2) 0.0550(10) Uani 1 1 d . . .
H27 H 0.2402 0.4111 0.4088 0.066 Uiso 1 1 calc R . .
C28 C 0.27143(15) 0.49217(15) 0.36094(18) 0.0441(8) Uani 1 1 d . . .
H28 H 0.2638 0.5214 0.3956 0.053 Uiso 1 1 calc R . .
C29 C 0.56240(13) 0.66504(13) 0.41005(14) 0.0276(6) Uani 1 1 d . . .
H29 H 0.5730 0.6771 0.3643 0.033 Uiso 1 1 calc R . .
C30 C 0.59230(14) 0.72061(14) 0.45442(14) 0.0302(6) Uani 1 1 d . . .
C31 C 0.57248(17) 0.78297(15) 0.43555(17) 0.0419(7) Uani 1 1 d . . .
H31 H 0.5401 0.7897 0.3959 0.050 Uiso 1 1 calc R . .
C32 C 0.59859(19) 0.83590(17) 0.47292(18) 0.0527(9) Uani 1 1 d . . .
H32 H 0.5844 0.8783 0.4589 0.063 Uiso 1 1 calc R . .
C33 C 0.64543(18) 0.82637(17) 0.53069(18) 0.0513(9) Uani 1 1 d . . .
H33 H 0.6632 0.8622 0.5570 0.062 Uiso 1 1 calc R . .
C34 C 0.66605(18) 0.76509(18) 0.54981(17) 0.0503(9) Uani 1 1 d . . .
H34 H 0.6989 0.7587 0.5893 0.060 Uiso 1 1 calc R . .
C35 C 0.63996(15) 0.71208(15) 0.51268(15) 0.0378(7) Uani 1 1 d . . .
H35 H 0.6546 0.6698 0.5270 0.045 Uiso 1 1 calc R . .
C36 C 0.60427(13) 0.60158(13) 0.42559(14) 0.0290(6) Uani 1 1 d . . .
C37 C 0.57743(14) 0.55427(14) 0.46487(15) 0.0345(7) Uani 1 1 d . . .
H37 H 0.5303 0.5605 0.4827 0.041 Uiso 1 1 calc R . .
C38 C 0.61815(16) 0.49742(15) 0.47894(16) 0.0432(8) Uani 1 1 d . . .
H38 H 0.5987 0.4651 0.5058 0.052 Uiso 1 1 calc R . .
C39 C 0.68712(16) 0.48844(15) 0.45350(16) 0.0425(8) Uani 1 1 d . . .
H39 H 0.7152 0.4498 0.4627 0.051 Uiso 1 1 calc R . .
C40 C 0.71489(16) 0.53531(16) 0.41498(16) 0.0421(7) Uani 1 1 d . . .
H40 H 0.7625 0.5291 0.3980 0.050 Uiso 1 1 calc R . .
C41 C 0.67432(15) 0.59184(15) 0.40040(15) 0.0380(7) Uani 1 1 d . . .
H41 H 0.6941 0.6239 0.3734 0.046 Uiso 1 1 calc R . .
C42 C 0.44097(16) 0.87994(15) 0.22053(17) 0.0434(8) Uani 1 1 d . . .
H42 H 0.3986 0.8568 0.1999 0.052 Uiso 1 1 calc R . .
C43 C 0.43950(18) 0.94673(15) 0.2191(2) 0.0551(10) Uani 1 1 d . . .
H43 H 0.3972 0.9690 0.1969 0.066 Uiso 1 1 calc R . .
C44 C 0.5000 0.9804(2) 0.2500 0.0618(15) Uani 1 2 d S . .
H44 H 0.5000 1.0263 0.2500 0.074 Uiso 1 2 calc SR . .
Cl1 Cl 0.36948(3) 0.73976(3) 0.23157(4) 0.03720(18) Uani 1 1 d . . .
N1 N 0.47461(11) 0.60953(10) 0.29686(11) 0.0248(5) Uani 1 1 d . . .
N2 N 0.5000 0.84703(15) 0.2500 0.0347(8) Uani 1 2 d S . .
O1 O 0.31570(10) 0.68444(11) 0.50730(10) 0.0420(5) Uani 1 1 d . . .
Pd1 Pd 0.5000 0.743798(13) 0.2500 0.02821(9) Uani 1 2 d S . .


_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
C1 N1 1.362(3) 2_655 ?
C1 N1 1.362(3) . ?
C1 Pd1 1.970(4) . ?
C2 C2 1.335(5) 2_655 ?
C2 N1 1.390(3) . ?
C2 C3 1.470(3) . ?
C3 C4 1.364(4) . ?
C3 C8 1.414(3) . ?
C4 C5 1.426(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.360(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.419(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.395(5) . ?
C7 C6 1.419(4) 2_655 ?
C8 C3 1.414(3) 2_655 ?
C9 C14 1.396(4) . ?
C9 C10 1.418(3) . ?
C9 N1 1.452(3) . ?
C10 C11 1.381(4) . ?
C10 C16 1.523(4) . ?
C11 C12 1.386(4) . ?
C11 H11 0.9500 . ?
C12 O1 1.364(3) . ?
C12 C13 1.389(4) . ?
C13 C14 1.389(4) . ?
C13 H13 0.9500 . ?
C14 C29 1.530(3) . ?
C15 O1 1.415(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C23 1.535(4) . ?
C16 C17 1.546(3) . ?
C16 H16 1.0000 . ?
C17 C18 1.379(4) . ?
C17 C22 1.401(4) . ?
C18 C19 1.394(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.371(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.380(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.385(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.383(4) . ?
C23 C24 1.396(4) . ?
C24 C25 1.385(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.376(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.372(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.399(4) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.523(4) . ?
C29 C36 1.525(4) . ?
C29 H29 1.0000 . ?
C30 C31 1.383(4) . ?
C30 C35 1.392(4) . ?
C31 C32 1.386(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.380(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.366(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.385(4) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C37 1.379(4) . ?
C36 C41 1.401(4) . ?
C37 C38 1.394(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.383(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.370(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.389(4) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 N2 1.335(3) . ?
C42 C43 1.384(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.373(4) . ?
C43 H43 0.9500 . ?
C44 C43 1.373(4) 2_655 ?
C44 H44 0.9500 . ?
Cl1 Pd1 2.2967(6) . ?
N2 C42 1.335(3) 2_655 ?
N2 Pd1 2.139(3) . ?
Pd1 Cl1 2.2967(6) 2_655 ?

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 C1 N1 106.9(3) 2_655 . ?
N1 C1 Pd1 126.55(15) 2_655 . ?
N1 C1 Pd1 126.55(15) . . ?
C2 C2 N1 107.85(14) 2_655 . ?
C2 C2 C3 110.43(15) 2_655 . ?
N1 C2 C3 141.7(2) . . ?
C4 C3 C8 119.8(3) . . ?
C4 C3 C2 137.6(3) . . ?
C8 C3 C2 102.6(2) . . ?
C3 C4 C5 117.6(3) . . ?
C3 C4 H4 121.2 . . ?
C5 C4 H4 121.2 . . ?
C6 C5 C4 122.6(3) . . ?
C6 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
C5 C6 C7 120.8(3) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C8 C7 C6 115.93(19) . 2_655 ?
C8 C7 C6 115.93(19) . . ?
C6 C7 C6 128.1(4) 2_655 . ?
C7 C8 C3 123.21(16) . 2_655 ?
C7 C8 C3 123.21(16) . . ?
C3 C8 C3 113.6(3) 2_655 . ?
C14 C9 C10 121.7(2) . . ?
C14 C9 N1 119.3(2) . . ?
C10 C9 N1 119.0(2) . . ?
C11 C10 C9 117.0(2) . . ?
C11 C10 C16 120.4(2) . . ?
C9 C10 C16 122.5(2) . . ?
C10 C11 C12 122.1(2) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
O1 C12 C11 114.9(2) . . ?
O1 C12 C13 125.1(3) . . ?
C11 C12 C13 120.0(3) . . ?
C12 C13 C14 120.2(3) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C9 119.0(2) . . ?
C13 C14 C29 120.6(2) . . ?
C9 C14 C29 120.4(2) . . ?
O1 C15 H15A 109.5 . . ?
O1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C10 C16 C23 112.2(2) . . ?
C10 C16 C17 115.4(2) . . ?
C23 C16 C17 109.5(2) . . ?
C10 C16 H16 106.4 . . ?
C23 C16 H16 106.4 . . ?
C17 C16 H16 106.4 . . ?
C18 C17 C22 117.6(2) . . ?
C18 C17 C16 123.8(2) . . ?
C22 C17 C16 118.3(2) . . ?
C17 C18 C19 121.3(3) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C20 C19 C18 120.2(3) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 119.6(3) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C20 C21 C22 120.2(3) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C17 121.0(3) . . ?
C21 C22 H22 119.5 . . ?
C17 C22 H22 119.5 . . ?
C28 C23 C24 118.4(3) . . ?
C28 C23 C16 122.1(3) . . ?
C24 C23 C16 119.4(3) . . ?
C25 C24 C23 120.8(4) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C26 C25 C24 120.4(4) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C27 C26 C25 119.6(3) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C26 C27 C28 120.6(4) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C23 C28 C27 120.3(3) . . ?
C23 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C30 C29 C36 113.4(2) . . ?
C30 C29 C14 112.6(2) . . ?
C36 C29 C14 112.0(2) . . ?
C30 C29 H29 106.0 . . ?
C36 C29 H29 106.0 . . ?
C14 C29 H29 106.0 . . ?
C31 C30 C35 117.9(3) . . ?
C31 C30 C29 118.6(2) . . ?
C35 C30 C29 123.4(3) . . ?
C30 C31 C32 121.8(3) . . ?
C30 C31 H31 119.1 . . ?
C32 C31 H31 119.1 . . ?
C33 C32 C31 119.4(3) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C34 C33 C32 119.6(3) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C33 C34 C35 121.2(3) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 H34 119.4 . . ?
C34 C35 C30 120.1(3) . . ?
C34 C35 H35 119.9 . . ?
C30 C35 H35 119.9 . . ?
C37 C36 C41 118.6(3) . . ?
C37 C36 C29 123.0(2) . . ?
C41 C36 C29 118.4(3) . . ?
C36 C37 C38 121.3(3) . . ?
C36 C37 H37 119.4 . . ?
C38 C37 H37 119.4 . . ?
C39 C38 C37 119.4(3) . . ?
C39 C38 H38 120.3 . . ?
C37 C38 H38 120.3 . . ?
C40 C39 C38 119.9(3) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C40 C41 120.9(3) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 H40 119.6 . . ?
C40 C41 C36 119.9(3) . . ?
C40 C41 H41 120.1 . . ?
C36 C41 H41 120.1 . . ?
N2 C42 C43 122.2(3) . . ?
N2 C42 H42 118.9 . . ?
C43 C42 H42 118.9 . . ?
C44 C43 C42 119.1(3) . . ?
C44 C43 H43 120.4 . . ?
C42 C43 H43 120.4 . . ?
C43 C44 C43 118.9(4) 2_655 . ?
C43 C44 H44 120.6 2_655 . ?
C43 C44 H44 120.6 . . ?
C1 N1 C2 108.6(2) . . ?
C1 N1 C9 126.4(2) . . ?
C2 N1 C9 124.7(2) . . ?
C42 N2 C42 118.6(4) . 2_655 ?
C42 N2 Pd1 120.72(18) . . ?
C42 N2 Pd1 120.72(18) 2_655 . ?
C12 O1 C15 118.1(2) . . ?
C1 Pd1 N2 180.000(1) . . ?
C1 Pd1 Cl1 87.914(18) . 2_655 ?
N2 Pd1 Cl1 92.086(18) . 2_655 ?
C1 Pd1 Cl1 87.914(18) . . ?
N2 Pd1 Cl1 92.086(18) . . ?
Cl1 Pd1 Cl1 175.83(4) 2_655 . ?

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
C2 C2 C3 C4 174.3(3) 2_655 . . . ?
N1 C2 C3 C4 -4.0(5) . . . . ?
C2 C2 C3 C8 -5.0(3) 2_655 . . . ?
N1 C2 C3 C8 176.7(3) . . . . ?
C8 C3 C4 C5 -0.3(3) . . . . ?
C2 C3 C4 C5 -179.5(3) . . . . ?
C3 C4 C5 C6 -1.5(4) . . . . ?
C4 C5 C6 C7 1.3(4) . . . . ?
C5 C6 C7 C8 0.6(3) . . . . ?
C5 C6 C7 C6 -179.4(3) . . . 2_655 ?
C6 C7 C8 C3 -2.42(17) 2_655 . . 2_655 ?
C6 C7 C8 C3 177.58(17) . . . 2_655 ?
C6 C7 C8 C3 177.58(17) 2_655 . . . ?
C6 C7 C8 C3 -2.42(17) . . . . ?
C4 C3 C8 C7 2.3(3) . . . . ?
C2 C3 C8 C7 -178.28(10) . . . . ?
C4 C3 C8 C3 -177.7(3) . . . 2_655 ?
C2 C3 C8 C3 1.72(10) . . . 2_655 ?
C14 C9 C10 C11 1.4(4) . . . . ?
N1 C9 C10 C11 179.8(2) . . . . ?
C14 C9 C10 C16 -177.2(2) . . . . ?
N1 C9 C10 C16 1.1(4) . . . . ?
C9 C10 C11 C12 -0.5(4) . . . . ?
C16 C10 C11 C12 178.2(2) . . . . ?
C10 C11 C12 O1 179.8(2) . . . . ?
C10 C11 C12 C13 -0.4(4) . . . . ?
O1 C12 C13 C14 -179.9(3) . . . . ?
C11 C12 C13 C14 0.4(4) . . . . ?
C12 C13 C14 C9 0.5(4) . . . . ?
C12 C13 C14 C29 -178.5(2) . . . . ?
C10 C9 C14 C13 -1.4(4) . . . . ?
N1 C9 C14 C13 -179.8(2) . . . . ?
C10 C9 C14 C29 177.6(2) . . . . ?
N1 C9 C14 C29 -0.8(4) . . . . ?
C11 C10 C16 C23 -81.7(3) . . . . ?
C9 C10 C16 C23 96.9(3) . . . . ?
C11 C10 C16 C17 44.7(3) . . . . ?
C9 C10 C16 C17 -136.7(3) . . . . ?
C10 C16 C17 C18 21.9(4) . . . . ?
C23 C16 C17 C18 149.6(3) . . . . ?
C10 C16 C17 C22 -164.2(3) . . . . ?
C23 C16 C17 C22 -36.4(4) . . . . ?
C22 C17 C18 C19 1.3(4) . . . . ?
C16 C17 C18 C19 175.2(3) . . . . ?
C17 C18 C19 C20 -0.2(5) . . . . ?
C18 C19 C20 C21 -1.7(5) . . . . ?
C19 C20 C21 C22 2.4(6) . . . . ?
C20 C21 C22 C17 -1.3(5) . . . . ?
C18 C17 C22 C21 -0.5(4) . . . . ?
C16 C17 C22 C21 -174.8(3) . . . . ?
C10 C16 C23 C28 48.2(3) . . . . ?
C17 C16 C23 C28 -81.3(3) . . . . ?
C10 C16 C23 C24 -135.7(3) . . . . ?
C17 C16 C23 C24 94.8(3) . . . . ?
C28 C23 C24 C25 0.9(4) . . . . ?
C16 C23 C24 C25 -175.4(2) . . . . ?
C23 C24 C25 C26 -0.7(4) . . . . ?
C24 C25 C26 C27 -0.6(5) . . . . ?
C25 C26 C27 C28 1.7(5) . . . . ?
C24 C23 C28 C27 0.2(4) . . . . ?
C16 C23 C28 C27 176.4(2) . . . . ?
C26 C27 C28 C23 -1.5(4) . . . . ?
C13 C14 C29 C30 -27.8(4) . . . . ?
C9 C14 C29 C30 153.2(2) . . . . ?
C13 C14 C29 C36 101.4(3) . . . . ?
C9 C14 C29 C36 -77.6(3) . . . . ?
C36 C29 C30 C31 164.5(3) . . . . ?
C14 C29 C30 C31 -67.0(3) . . . . ?
C36 C29 C30 C35 -14.3(4) . . . . ?
C14 C29 C30 C35 114.2(3) . . . . ?
C35 C30 C31 C32 -0.1(5) . . . . ?
C29 C30 C31 C32 -178.9(3) . . . . ?
C30 C31 C32 C33 -0.2(5) . . . . ?
C31 C32 C33 C34 0.7(5) . . . . ?
C32 C33 C34 C35 -0.9(5) . . . . ?
C33 C34 C35 C30 0.5(5) . . . . ?
C31 C30 C35 C34 0.0(4) . . . . ?
C29 C30 C35 C34 178.7(3) . . . . ?
C30 C29 C36 C37 97.1(3) . . . . ?
C14 C29 C36 C37 -31.6(4) . . . . ?
C30 C29 C36 C41 -80.9(3) . . . . ?
C14 C29 C36 C41 150.3(3) . . . . ?
C41 C36 C37 C38 -0.7(4) . . . . ?
C29 C36 C37 C38 -178.7(3) . . . . ?
C36 C37 C38 C39 0.5(5) . . . . ?
C37 C38 C39 C40 0.2(5) . . . . ?
C38 C39 C40 C41 -0.6(5) . . . . ?
C39 C40 C41 C36 0.4(5) . . . . ?
C37 C36 C41 C40 0.3(4) . . . . ?
C29 C36 C41 C40 178.4(3) . . . . ?
N2 C42 C43 C44 -1.3(5) . . . . ?
C42 C43 C44 C43 0.6(2) . . . 2_655 ?
N1 C1 N1 C2 1.27(11) 2_655 . . . ?
Pd1 C1 N1 C2 -178.73(11) . . . . ?
N1 C1 N1 C9 -172.6(2) 2_655 . . . ?
Pd1 C1 N1 C9 7.4(2) . . . . ?
C2 C2 N1 C1 -3.4(3) 2_655 . . . ?
C3 C2 N1 C1 174.9(3) . . . . ?
C2 C2 N1 C9 170.6(2) 2_655 . . . ?
C3 C2 N1 C9 -11.1(4) . . . . ?
C14 C9 N1 C1 -77.6(3) . . . . ?
C10 C9 N1 C1 104.0(3) . . . . ?
C14 C9 N1 C2 109.4(3) . . . . ?
C10 C9 N1 C2 -69.0(3) . . . . ?
C43 C42 N2 C42 0.7(3) . . . 2_655 ?
C43 C42 N2 Pd1 -179.3(3) . . . . ?
C11 C12 O1 C15 177.9(3) . . . . ?
C13 C12 O1 C15 -1.8(4) . . . . ?
N1 C1 Pd1 N2 -60(100) 2_655 . . . ?
N1 C1 Pd1 N2 120(100) . . . . ?
N1 C1 Pd1 Cl1 -69.43(10) 2_655 . . 2_655 ?
N1 C1 Pd1 Cl1 110.57(10) . . . 2_655 ?
N1 C1 Pd1 Cl1 110.57(10) 2_655 . . . ?
N1 C1 Pd1 Cl1 -69.43(10) . . . . ?
C42 N2 Pd1 C1 149(100) . . . . ?
C42 N2 Pd1 C1 -31(100) 2_655 . . . ?
C42 N2 Pd1 Cl1 158.03(17) . . . 2_655 ?
C42 N2 Pd1 Cl1 -21.97(17) 2_655 . . 2_655 ?
C42 N2 Pd1 Cl1 -21.97(17) . . . . ?
C42 N2 Pd1 Cl1 158.03(17) 2_655 . . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        67.05
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.058

# SQUEEZE RESULTS (Version =  21116)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 0.500 0.000 371 93 ' '
2 0.000 0.500 0.500 371 93 ' '
3 0.500 1.000 0.500 371 93 ' '
4 0.500 0.000 1.000 371 93 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

