# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2017

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

data_SY1389
_database_code_depnum_ccdc_archive 'CCDC 1525626'
_audit_update_record             
;
2017-01-04 deposited with the CCDC.
2017-05-11 downloaded from the CCDC.
;


#----------------------------------------------------------------------------#
#                              CHEMICAL_INFORMATION                          #
#----------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C38 H47 Cl2 N3 Pd'
_chemical_formula_sum            'C38 H47 Cl2 N3 Pd'
_chemical_formula_weight         723.08
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                             UNIT CELL INFORMATION                          #
#----------------------------------------------------------------------------#


_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6859(4)
_cell_length_b                   11.0724(4)
_cell_length_c                   16.5195(5)
_cell_angle_alpha                85.5180(10)
_cell_angle_beta                 82.3550(10)
_cell_angle_gamma                86.3010(10)
_cell_volume                     1747.91(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9857
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      27.53
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                              CRYSTAL INFORMATION                           #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.140
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             752
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                             ABSORPTION CORRECTION                          #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.825
_exptl_absorpt_correction_T_max  0.905

#----------------------------------------------------------------------------#
#                                DATA COLLECTION                             #
#----------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_reflns_av_r_equivalents  0.0371
_diffrn_reflns_av_uneti/neti     0.0299
_diffrn_reflns_number            32942
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.155
_diffrn_reflns_theta_max         27.511
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_reflns_number_total             7978
_reflns_number_gt                7112
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                             COMPUTER PROGRAMS USED                         #
#----------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015); SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2014)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2016)'

#----------------------------------------------------------------------------#
#                             REFINEMENT INFORMATION                         #
#----------------------------------------------------------------------------#

_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     
'w=1/[σ²(Fo²)+(0.0399P)²+1.1473P] 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         7978
_refine_ls_number_parameters     409
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0292
_refine_ls_wR_factor_ref         0.0807
_refine_ls_wR_factor_gt          0.0774
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.135

#...............................................................................
# .RES SHELXL file: job.res
# .HKL SHELXL file: job.hkl
#...............................................................................



# ............... End of .HKL file .............................................
#----------------------------------------------------------------------------#

#----------------------------------------------------------------------------#
#                ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS            #
#----------------------------------------------------------------------------#

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'

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 0.78722(2) 0.29457(2) 0.25529(2) 0.01372(6) Uani 1 1 d . . . . .
Cl1 Cl 0.59813(6) 0.22643(5) 0.34215(4) 0.03168(14) Uani 1 1 d . . . . .
Cl2 Cl 0.96693(5) 0.38297(5) 0.16970(3) 0.02215(11) Uani 1 1 d . . . . .
N1 N 0.86713(18) 0.11314(15) 0.23070(11) 0.0178(3) Uani 1 1 d . . . . .
C2 C 0.8118(3) 0.0170(2) 0.2708(2) 0.0498(9) Uani 1 1 d . . . . .
H2 H 0.7388 0.0290 0.3143 0.060 Uiso 1 1 calc R U . . .
C3 C 0.8542(4) -0.1009(2) 0.2528(2) 0.0624(11) Uani 1 1 d . . . . .
H3 H 0.8105 -0.1673 0.2835 0.075 Uiso 1 1 calc R U . . .
C4 C 0.9583(3) -0.1211(2) 0.19127(17) 0.0394(6) Uani 1 1 d . . . . .
H4 H 0.9876 -0.2009 0.1767 0.047 Uiso 1 1 calc R U . . .
C5 C 1.0188(4) -0.0230(3) 0.1516(3) 0.0785(15) Uani 1 1 d . . . . .
H5 H 1.0953 -0.0332 0.1099 0.094 Uiso 1 1 calc R U . . .
C6 C 0.9694(4) 0.0923(2) 0.1715(2) 0.0605(11) Uani 1 1 d . . . . .
H6 H 1.0113 0.1599 0.1410 0.073 Uiso 1 1 calc R U . . .
C7 C 0.70644(19) 0.45780(17) 0.27591(12) 0.0135(4) Uani 1 1 d . . . . .
N11 N 0.70385(17) 0.51616(14) 0.34465(10) 0.0140(3) Uani 1 1 d . . . . .
C12 C 0.7693(2) 0.46555(18) 0.41698(12) 0.0203(4) Uani 1 1 d . . . . .
H12A H 0.8418 0.4022 0.3998 0.024 Uiso 1 1 calc R U . . .
H12B H 0.6977 0.4265 0.4572 0.024 Uiso 1 1 calc R U . . .
C13 C 0.8352(2) 0.56136(17) 0.45801(12) 0.0166(4) Uani 1 1 d . . . . .
C14 C 0.7822(2) 0.58930(18) 0.53839(12) 0.0182(4) Uani 1 1 d . . . . .
C15 C 0.8416(2) 0.68176(19) 0.57384(12) 0.0205(4) Uani 1 1 d . . . . .
C16 C 0.9514(2) 0.74437(19) 0.52961(13) 0.0221(4) Uani 1 1 d . . . . .
C17 C 1.0034(2) 0.71605(19) 0.44950(14) 0.0221(4) Uani 1 1 d . . . . .
C18 C 0.9465(2) 0.62272(19) 0.41398(12) 0.0186(4) Uani 1 1 d . . . . .
C19 C 0.6617(3) 0.5238(2) 0.58590(14) 0.0286(5) Uani 1 1 d . . . . .
H19A H 0.5736 0.5626 0.5715 0.043 Uiso 1 1 calc R U . . .
H19B H 0.6648 0.5274 0.6447 0.043 Uiso 1 1 calc R U . . .
H19C H 0.6685 0.4388 0.5723 0.043 Uiso 1 1 calc R U . . .
C20 C 0.7853(3) 0.7165(2) 0.65986(14) 0.0322(5) Uani 1 1 d . . . . .
H20A H 0.8471 0.6801 0.6986 0.048 Uiso 1 1 calc R U . . .
H20B H 0.6916 0.6867 0.6751 0.048 Uiso 1 1 calc R U . . .
H20C H 0.7808 0.8050 0.6613 0.048 Uiso 1 1 calc R U . . .
C21 C 1.0164(3) 0.8421(2) 0.56902(17) 0.0372(6) Uani 1 1 d . . . . .
H21A H 0.9598 0.9183 0.5643 0.056 Uiso 1 1 calc R U . . .
H21B H 1.1110 0.8537 0.5412 0.056 Uiso 1 1 calc R U . . .
H21C H 1.0206 0.8175 0.6270 0.056 Uiso 1 1 calc R U . . .
C22 C 1.1198(3) 0.7871(2) 0.40164(18) 0.0379(6) Uani 1 1 d . . . . .
H22A H 1.1004 0.8738 0.4089 0.057 Uiso 1 1 calc R U . . .
H22B H 1.1260 0.7729 0.3434 0.057 Uiso 1 1 calc R U . . .
H22C H 1.2085 0.7606 0.4217 0.057 Uiso 1 1 calc R U . . .
C23 C 1.0051(2) 0.5871(2) 0.32886(14) 0.0268(5) Uani 1 1 d . . . . .
H23A H 0.9932 0.5006 0.3249 0.040 Uiso 1 1 calc R U . . .
H23B H 1.1045 0.6028 0.3184 0.040 Uiso 1 1 calc R U . . .
H23C H 0.9553 0.6348 0.2882 0.040 Uiso 1 1 calc R U . . .
N31 N 0.63571(18) 0.52897(14) 0.22330(10) 0.0143(3) Uani 1 1 d . . . . .
C32 C 0.6137(3) 0.48611(19) 0.14351(12) 0.0222(4) Uani 1 1 d . . . . .
H32A H 0.5529 0.4165 0.1536 0.027 Uiso 1 1 calc R U . . .
H32B H 0.7047 0.4567 0.1151 0.027 Uiso 1 1 calc R U . . .
C33 C 0.5486(2) 0.58186(18) 0.08799(11) 0.0169(4) Uani 1 1 d . . . . .
C34 C 0.6335(2) 0.6624(2) 0.03801(13) 0.0217(4) Uani 1 1 d . . . . .
C35 C 0.5732(3) 0.7487(2) -0.01512(14) 0.0285(5) Uani 1 1 d . . . . .
C36 C 0.4284(3) 0.7550(2) -0.01674(14) 0.0300(5) Uani 1 1 d . . . . .
C37 C 0.3429(2) 0.6753(2) 0.03424(14) 0.0264(5) Uani 1 1 d . . . . .
C38 C 0.4033(2) 0.5887(2) 0.08785(12) 0.0215(4) Uani 1 1 d . . . . .
C39 C 0.7893(3) 0.6604(3) 0.04276(16) 0.0352(6) Uani 1 1 d . . . . .
H39A H 0.8119 0.6056 0.0892 0.053 Uiso 1 1 calc R U . . .
H39B H 0.8158 0.7424 0.0501 0.053 Uiso 1 1 calc R U . . .
H39C H 0.8406 0.6318 -0.0080 0.053 Uiso 1 1 calc R U . . .
C40 C 0.6660(4) 0.8329(3) -0.0717(2) 0.0562(9) Uani 1 1 d . . . . .
H40A H 0.6671 0.9105 -0.0470 0.084 Uiso 1 1 calc R U . . .
H40B H 0.6298 0.8468 -0.1245 0.084 Uiso 1 1 calc R U . . .
H40C H 0.7610 0.7959 -0.0801 0.084 Uiso 1 1 calc R U . . .
C41 C 0.3650(4) 0.8501(3) -0.07451(19) 0.0540(9) Uani 1 1 d . . . . .
H41A H 0.4141 0.9252 -0.0769 0.081 Uiso 1 1 calc R U . . .
H41B H 0.2661 0.8661 -0.0545 0.081 Uiso 1 1 calc R U . . .
H41C H 0.3738 0.8203 -0.1294 0.081 Uiso 1 1 calc R U . . .
C42 C 0.1876(3) 0.6822(3) 0.03015(19) 0.0462(7) Uani 1 1 d . . . . .
H42A H 0.1456 0.7572 0.0529 0.069 Uiso 1 1 calc R U . . .
H42B H 0.1458 0.6122 0.0619 0.069 Uiso 1 1 calc R U . . .
H42C H 0.1707 0.6818 -0.0270 0.069 Uiso 1 1 calc R U . . .
C43 C 0.3123(3) 0.5089(3) 0.14786(16) 0.0377(6) Uani 1 1 d . . . . .
H43A H 0.2214 0.5514 0.1620 0.057 Uiso 1 1 calc R U . . .
H43B H 0.3570 0.4898 0.1975 0.057 Uiso 1 1 calc R U . . .
H43C H 0.2993 0.4335 0.1231 0.057 Uiso 1 1 calc R U . . .
C51 C 0.6275(2) 0.62694(16) 0.33704(11) 0.0137(4) Uani 1 1 d . . . . .
C52 C 0.5846(2) 0.63635(17) 0.25960(11) 0.0143(4) Uani 1 1 d . . . . .
C53 C 0.5072(2) 0.73953(18) 0.23323(12) 0.0184(4) Uani 1 1 d . . . . .
H53 H 0.4799 0.7471 0.1798 0.022 Uiso 1 1 calc R U . . .
C54 C 0.4708(2) 0.83086(17) 0.28664(12) 0.0176(4) Uani 1 1 d . . . . .
C55 C 0.5103(2) 0.81865(17) 0.36643(12) 0.0167(4) Uani 1 1 d . . . . .
C56 C 0.5890(2) 0.71741(17) 0.39182(12) 0.0160(4) Uani 1 1 d . . . . .
H56 H 0.6163 0.7094 0.4452 0.019 Uiso 1 1 calc R U . . .
C57 C 0.3901(3) 0.94388(19) 0.25811(14) 0.0269(5) Uani 1 1 d . . . . .
H57A H 0.3720 0.9372 0.2017 0.040 Uiso 1 1 calc R U . . .
H57B H 0.4446 1.0148 0.2604 0.040 Uiso 1 1 calc R U . . .
H57C H 0.3012 0.9530 0.2937 0.040 Uiso 1 1 calc R U . . .
C58 C 0.4684(2) 0.91638(18) 0.42482(13) 0.0233(4) Uani 1 1 d . . . . .
H58A H 0.4979 0.8903 0.4782 0.035 Uiso 1 1 calc R U . . .
H58B H 0.3668 0.9313 0.4310 0.035 Uiso 1 1 calc R U . . .
H58C H 0.5132 0.9912 0.4032 0.035 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                               MOLECULAR GEOMETRY                           #
#----------------------------------------------------------------------------#

_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 C7 1.9590(19) . ?
Pd1 N1 2.1546(16) . ?
Pd1 Cl1 2.3005(5) . ?
Pd1 Cl2 2.3099(5) . ?
N1 C2 1.314(3) . ?
N1 C6 1.319(3) . ?
C2 C3 1.386(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.353(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.349(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.383(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 N11 1.346(2) . ?
C7 N31 1.352(2) . ?
N11 C51 1.397(2) . ?
N11 C12 1.481(2) . ?
C12 C13 1.519(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C18 1.400(3) . ?
C13 C14 1.409(3) . ?
C14 C15 1.407(3) . ?
C14 C19 1.510(3) . ?
C15 C16 1.398(3) . ?
C15 C20 1.522(3) . ?
C16 C17 1.404(3) . ?
C16 C21 1.517(3) . ?
C17 C18 1.404(3) . ?
C17 C22 1.515(3) . ?
C18 C23 1.517(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
N31 C52 1.405(2) . ?
N31 C32 1.481(2) . ?
C32 C33 1.509(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.397(3) . ?
C33 C38 1.405(3) . ?
C34 C35 1.399(3) . ?
C34 C39 1.520(3) . ?
C35 C36 1.403(4) . ?
C35 C40 1.516(4) . ?
C36 C37 1.402(4) . ?
C36 C41 1.521(3) . ?
C37 C38 1.407(3) . ?
C37 C42 1.512(3) . ?
C38 C43 1.507(3) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C51 C52 1.391(3) . ?
C51 C56 1.402(3) . ?
C52 C53 1.399(3) . ?
C53 C54 1.391(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.415(3) . ?
C54 C57 1.510(3) . ?
C55 C56 1.384(3) . ?
C55 C58 1.506(3) . ?
C56 H56 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 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
C7 Pd1 N1 177.34(7) . . ?
C7 Pd1 Cl1 85.76(6) . . ?
N1 Pd1 Cl1 92.77(5) . . ?
C7 Pd1 Cl2 88.33(6) . . ?
N1 Pd1 Cl2 93.11(5) . . ?
Cl1 Pd1 Cl2 174.087(19) . . ?
C2 N1 C6 116.3(2) . . ?
C2 N1 Pd1 121.94(16) . . ?
C6 N1 Pd1 121.71(16) . . ?
N1 C2 C3 123.5(2) . . ?
N1 C2 H2 118.3 . . ?
C3 C2 H2 118.3 . . ?
C4 C3 C2 119.7(3) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C5 C4 C3 117.2(2) . . ?
C5 C4 H4 121.4 . . ?
C3 C4 H4 121.4 . . ?
C4 C5 C6 120.1(3) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
N1 C6 C5 123.2(3) . . ?
N1 C6 H6 118.4 . . ?
C5 C6 H6 118.4 . . ?
N11 C7 N31 108.09(16) . . ?
N11 C7 Pd1 127.26(14) . . ?
N31 C7 Pd1 124.56(14) . . ?
C7 N11 C51 109.47(15) . . ?
C7 N11 C12 123.76(16) . . ?
C51 N11 C12 126.74(16) . . ?
N11 C12 C13 112.70(16) . . ?
N11 C12 H12A 109.1 . . ?
C13 C12 H12A 109.1 . . ?
N11 C12 H12B 109.1 . . ?
C13 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
C18 C13 C14 121.03(18) . . ?
C18 C13 C12 118.92(18) . . ?
C14 C13 C12 120.03(19) . . ?
C15 C14 C13 118.91(19) . . ?
C15 C14 C19 119.90(19) . . ?
C13 C14 C19 121.18(19) . . ?
C16 C15 C14 120.19(19) . . ?
C16 C15 C20 119.3(2) . . ?
C14 C15 C20 120.5(2) . . ?
C15 C16 C17 120.52(19) . . ?
C15 C16 C21 119.7(2) . . ?
C17 C16 C21 119.7(2) . . ?
C18 C17 C16 119.8(2) . . ?
C18 C17 C22 120.4(2) . . ?
C16 C17 C22 119.8(2) . . ?
C13 C18 C17 119.54(19) . . ?
C13 C18 C23 119.78(18) . . ?
C17 C18 C23 120.7(2) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C7 N31 C52 109.55(15) . . ?
C7 N31 C32 120.75(16) . . ?
C52 N31 C32 129.55(16) . . ?
N31 C32 C33 113.91(16) . . ?
N31 C32 H32A 108.8 . . ?
C33 C32 H32A 108.8 . . ?
N31 C32 H32B 108.8 . . ?
C33 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
C34 C33 C38 121.16(19) . . ?
C34 C33 C32 119.59(19) . . ?
C38 C33 C32 119.25(19) . . ?
C33 C34 C35 119.4(2) . . ?
C33 C34 C39 120.9(2) . . ?
C35 C34 C39 119.7(2) . . ?
C34 C35 C36 119.9(2) . . ?
C34 C35 C40 119.3(2) . . ?
C36 C35 C40 120.7(2) . . ?
C37 C36 C35 120.7(2) . . ?
C37 C36 C41 120.2(3) . . ?
C35 C36 C41 119.1(3) . . ?
C36 C37 C38 119.5(2) . . ?
C36 C37 C42 119.7(2) . . ?
C38 C37 C42 120.8(2) . . ?
C33 C38 C37 119.3(2) . . ?
C33 C38 C43 120.3(2) . . ?
C37 C38 C43 120.3(2) . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C52 C51 N11 106.98(16) . . ?
C52 C51 C56 121.07(18) . . ?
N11 C51 C56 131.91(18) . . ?
C51 C52 C53 120.46(17) . . ?
C51 C52 N31 105.90(16) . . ?
C53 C52 N31 133.64(17) . . ?
C54 C53 C52 118.78(18) . . ?
C54 C53 H53 120.6 . . ?
C52 C53 H53 120.6 . . ?
C53 C54 C55 120.45(18) . . ?
C53 C54 C57 119.21(18) . . ?
C55 C54 C57 120.34(18) . . ?
C56 C55 C54 120.60(18) . . ?
C56 C55 C58 118.96(18) . . ?
C54 C55 C58 120.43(18) . . ?
C55 C56 C51 118.56(18) . . ?
C55 C56 H56 120.7 . . ?
C51 C56 H56 120.7 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 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
C6 N1 C2 C3 -1.0(5) . . . . ?
Pd1 N1 C2 C3 175.4(3) . . . . ?
N1 C2 C3 C4 0.3(6) . . . . ?
C2 C3 C4 C5 1.8(6) . . . . ?
C3 C4 C5 C6 -3.2(7) . . . . ?
C2 N1 C6 C5 -0.5(6) . . . . ?
Pd1 N1 C6 C5 -176.9(4) . . . . ?
C4 C5 C6 N1 2.6(7) . . . . ?
N31 C7 N11 C51 1.0(2) . . . . ?
Pd1 C7 N11 C51 -175.56(13) . . . . ?
N31 C7 N11 C12 179.20(17) . . . . ?
Pd1 C7 N11 C12 2.6(3) . . . . ?
C7 N11 C12 C13 142.72(19) . . . . ?
C51 N11 C12 C13 -39.4(3) . . . . ?
N11 C12 C13 C18 -63.0(2) . . . . ?
N11 C12 C13 C14 115.5(2) . . . . ?
C18 C13 C14 C15 0.9(3) . . . . ?
C12 C13 C14 C15 -177.52(18) . . . . ?
C18 C13 C14 C19 179.67(19) . . . . ?
C12 C13 C14 C19 1.2(3) . . . . ?
C13 C14 C15 C16 0.0(3) . . . . ?
C19 C14 C15 C16 -178.78(19) . . . . ?
C13 C14 C15 C20 178.71(19) . . . . ?
C19 C14 C15 C20 0.0(3) . . . . ?
C14 C15 C16 C17 0.1(3) . . . . ?
C20 C15 C16 C17 -178.6(2) . . . . ?
C14 C15 C16 C21 -178.8(2) . . . . ?
C20 C15 C16 C21 2.4(3) . . . . ?
C15 C16 C17 C18 -1.1(3) . . . . ?
C21 C16 C17 C18 177.8(2) . . . . ?
C15 C16 C17 C22 178.3(2) . . . . ?
C21 C16 C17 C22 -2.7(3) . . . . ?
C14 C13 C18 C17 -1.9(3) . . . . ?
C12 C13 C18 C17 176.55(18) . . . . ?
C14 C13 C18 C23 177.52(18) . . . . ?
C12 C13 C18 C23 -4.0(3) . . . . ?
C16 C17 C18 C13 2.0(3) . . . . ?
C22 C17 C18 C13 -177.5(2) . . . . ?
C16 C17 C18 C23 -177.45(19) . . . . ?
C22 C17 C18 C23 3.1(3) . . . . ?
N11 C7 N31 C52 -0.6(2) . . . . ?
Pd1 C7 N31 C52 176.14(13) . . . . ?
N11 C7 N31 C32 -176.59(17) . . . . ?
Pd1 C7 N31 C32 0.1(3) . . . . ?
C7 N31 C32 C33 -172.87(18) . . . . ?
C52 N31 C32 C33 12.0(3) . . . . ?
N31 C32 C33 C34 85.0(2) . . . . ?
N31 C32 C33 C38 -94.7(2) . . . . ?
C38 C33 C34 C35 -2.2(3) . . . . ?
C32 C33 C34 C35 178.10(19) . . . . ?
C38 C33 C34 C39 175.7(2) . . . . ?
C32 C33 C34 C39 -4.0(3) . . . . ?
C33 C34 C35 C36 1.1(3) . . . . ?
C39 C34 C35 C36 -176.8(2) . . . . ?
C33 C34 C35 C40 -177.7(2) . . . . ?
C39 C34 C35 C40 4.4(3) . . . . ?
C34 C35 C36 C37 -0.2(3) . . . . ?
C40 C35 C36 C37 178.6(2) . . . . ?
C34 C35 C36 C41 179.5(2) . . . . ?
C40 C35 C36 C41 -1.7(4) . . . . ?
C35 C36 C37 C38 0.4(3) . . . . ?
C41 C36 C37 C38 -179.4(2) . . . . ?
C35 C36 C37 C42 -178.8(2) . . . . ?
C41 C36 C37 C42 1.5(3) . . . . ?
C34 C33 C38 C37 2.3(3) . . . . ?
C32 C33 C38 C37 -177.98(18) . . . . ?
C34 C33 C38 C43 -174.18(19) . . . . ?
C32 C33 C38 C43 5.5(3) . . . . ?
C36 C37 C38 C33 -1.4(3) . . . . ?
C42 C37 C38 C33 177.7(2) . . . . ?
C36 C37 C38 C43 175.1(2) . . . . ?
C42 C37 C38 C43 -5.8(3) . . . . ?
C7 N11 C51 C52 -1.1(2) . . . . ?
C12 N11 C51 C52 -179.20(18) . . . . ?
C7 N11 C51 C56 176.6(2) . . . . ?
C12 N11 C51 C56 -1.5(3) . . . . ?
N11 C51 C52 C53 -178.94(18) . . . . ?
C56 C51 C52 C53 3.0(3) . . . . ?
N11 C51 C52 N31 0.7(2) . . . . ?
C56 C51 C52 N31 -177.29(18) . . . . ?
C7 N31 C52 C51 -0.1(2) . . . . ?
C32 N31 C52 C51 175.45(19) . . . . ?
C7 N31 C52 C53 179.5(2) . . . . ?
C32 N31 C52 C53 -5.0(4) . . . . ?
C51 C52 C53 C54 -1.7(3) . . . . ?
N31 C52 C53 C54 178.7(2) . . . . ?
C52 C53 C54 C55 -0.7(3) . . . . ?
C52 C53 C54 C57 178.6(2) . . . . ?
C53 C54 C55 C56 1.8(3) . . . . ?
C57 C54 C55 C56 -177.5(2) . . . . ?
C53 C54 C55 C58 -178.7(2) . . . . ?
C57 C54 C55 C58 2.0(3) . . . . ?
C54 C55 C56 C51 -0.5(3) . . . . ?
C58 C55 C56 C51 -179.98(18) . . . . ?
C52 C51 C56 C55 -1.9(3) . . . . ?
N11 C51 C56 C55 -179.33(19) . . . . ?

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
C2 H2 Cl1 0.95 2.54 3.195(3) 126.2 .
C6 H6 Cl2 0.95 2.55 3.214(3) 127.2 .
C32 H32B Cl2 0.99 2.86 3.607(2) 133.2 .
####################################################################### 
# 
# 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_SY1397
_database_code_depnum_ccdc_archive 'CCDC 1525627'
_audit_update_record             
;
2017-01-04 deposited with the CCDC.
2017-05-11 downloaded from the CCDC.
;


#----------------------------------------------------------------------------#
#                              CHEMICAL_INFORMATION                          #
#----------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C51 H57 Cl2 N2 P Pd, C H2 Cl2'
_chemical_formula_sum            'C52 H59 Cl4 N2 P Pd'
_chemical_formula_weight         991.18
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                             UNIT CELL INFORMATION                          #
#----------------------------------------------------------------------------#


_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
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                   10.3979(10)
_cell_length_b                   19.688(2)
_cell_length_c                   24.765(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.512(3)
_cell_angle_gamma                90
_cell_volume                     5000.2(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9338
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      27.49
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                              CRYSTAL INFORMATION                           #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.190
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2056
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                             ABSORPTION CORRECTION                          #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_T_max  0.883

#----------------------------------------------------------------------------#
#                                DATA COLLECTION                             #
#----------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_reflns_av_r_equivalents  0.0295
_diffrn_reflns_av_uneti/neti     0.0236
_diffrn_reflns_number            56838
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.982
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_reflns_number_total             11435
_reflns_number_gt                9859
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                             COMPUTER PROGRAMS USED                         #
#----------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015); SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2014)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2016)'

#----------------------------------------------------------------------------#
#                             REFINEMENT INFORMATION                         #
#----------------------------------------------------------------------------#

_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     
'w=1/[σ²(Fo²)+(0.0358P)²+9.9974P] 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         11435
_refine_ls_number_parameters     553
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.0952
_refine_ls_wR_factor_gt          0.0872
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.996
_refine_diff_density_min         -1.804
_refine_diff_density_rms         0.081

#...............................................................................
# .RES SHELXL file: job.res
# .HKL SHELXL file: job.hkl
# .FAB SHELXL file: job.hkl
#...............................................................................



# ............... End of .HKL file .............................................



# ............... End of .FAB file ..........................................#
#----------------------------------------------------------------------------#

#----------------------------------------------------------------------------#
#                ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS            #
#----------------------------------------------------------------------------#

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'
Cl Cl 0.1484 0.1585 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.52010(2) 0.68545(2) 0.37605(2) 0.01298(5) Uani 1 1 d . . . . .
Cl1 Cl 0.39184(5) 0.67060(3) 0.44449(2) 0.02209(12) Uani 1 1 d . . . . .
Cl2 Cl 0.33640(5) 0.69095(3) 0.30664(2) 0.02137(12) Uani 1 1 d . . . . .
P1 P 0.69426(5) 0.68523(3) 0.44387(2) 0.01343(11) Uani 1 1 d . . . . .
N1 N 0.68646(18) 0.74622(9) 0.30010(7) 0.0159(4) Uani 1 1 d . . . . .
N2 N 0.66390(19) 0.63653(9) 0.29030(8) 0.0167(4) Uani 1 1 d . . . . .
C1 C 0.6302(2) 0.69078(11) 0.31797(9) 0.0151(4) Uani 1 1 d . . . . .
C2 C 0.7464(2) 0.65698(12) 0.25393(9) 0.0175(4) Uani 1 1 d . . . . .
C3 C 0.7617(2) 0.72722(11) 0.26069(9) 0.0167(4) Uani 1 1 d . . . . .
C4 C 0.8400(2) 0.76441(12) 0.23057(10) 0.0211(5) Uani 1 1 d . . . . .
H4 H 0.851480 0.811940 0.235954 0.025 Uiso 1 1 calc R U . . .
C5 C 0.9005(2) 0.73017(14) 0.19258(10) 0.0241(5) Uani 1 1 d . . . . .
C6 C 0.8832(2) 0.65927(13) 0.18505(10) 0.0240(5) Uani 1 1 d . . . . .
C7 C 0.8078(2) 0.62237(12) 0.21577(10) 0.0220(5) Uani 1 1 d . . . . .
H7 H 0.797855 0.574661 0.211069 0.026 Uiso 1 1 calc R U . . .
C8 C 0.9812(3) 0.76946(16) 0.15789(12) 0.0354(6) Uani 1 1 d . . . . .
H8A H 0.975141 0.818121 0.165406 0.053 Uiso 1 1 calc R U . . .
H8B H 0.948514 0.760807 0.119083 0.053 Uiso 1 1 calc R U . . .
H8C H 1.072458 0.754955 0.166670 0.053 Uiso 1 1 calc R U . . .
C9 C 0.9433(3) 0.62347(16) 0.14120(12) 0.0362(7) Uani 1 1 d . . . . .
H9A H 0.923614 0.574822 0.141731 0.054 Uiso 1 1 calc R U . . .
H9B H 1.038029 0.630068 0.148211 0.054 Uiso 1 1 calc R U . . .
H9C H 0.907236 0.642345 0.105266 0.054 Uiso 1 1 calc R U . . .
C11 C 0.7338(2) 0.60334(12) 0.47616(9) 0.0183(4) Uani 1 1 d . . . . .
C12 C 0.6475(2) 0.54880(12) 0.46655(9) 0.0209(5) Uani 1 1 d . . . . .
H12 H 0.564987 0.554575 0.444030 0.025 Uiso 1 1 calc R U . . .
C13 C 0.6829(3) 0.48560(13) 0.49014(10) 0.0256(5) Uani 1 1 d . . . . .
H13 H 0.624377 0.448341 0.483306 0.031 Uiso 1 1 calc R U . . .
C14 C 0.8022(3) 0.47696(13) 0.52329(10) 0.0273(5) Uani 1 1 d . . . . .
H14 H 0.825814 0.433833 0.539067 0.033 Uiso 1 1 calc R U . . .
C15 C 0.8877(3) 0.53156(14) 0.53355(11) 0.0293(6) Uani 1 1 d . . . . .
H15 H 0.969330 0.525761 0.556789 0.035 Uiso 1 1 calc R U . . .
C16 C 0.8545(2) 0.59435(13) 0.51002(10) 0.0252(5) Uani 1 1 d . . . . .
H16 H 0.913565 0.631339 0.516879 0.030 Uiso 1 1 calc R U . . .
C17 C 0.6657(2) 0.74438(12) 0.49727(9) 0.0188(4) Uani 1 1 d . . . . .
C18 C 0.6759(2) 0.72515(14) 0.55182(10) 0.0251(5) Uani 1 1 d . . . . .
H18 H 0.702834 0.680419 0.562768 0.030 Uiso 1 1 calc R U . . .
C19 C 0.6464(3) 0.77171(16) 0.59044(11) 0.0329(6) Uani 1 1 d . . . . .
H19 H 0.652982 0.758422 0.627672 0.039 Uiso 1 1 calc R U . . .
C20 C 0.6077(3) 0.83685(16) 0.57505(11) 0.0349(6) Uani 1 1 d . . . . .
H20 H 0.589137 0.868526 0.601665 0.042 Uiso 1 1 calc R U . . .
C21 C 0.5960(3) 0.85584(15) 0.52078(12) 0.0379(7) Uani 1 1 d . . . . .
H21 H 0.569004 0.900610 0.509981 0.045 Uiso 1 1 calc R U . . .
C22 C 0.6238(3) 0.80965(14) 0.48202(11) 0.0312(6) Uani 1 1 d . . . . .
H22 H 0.613963 0.822770 0.444654 0.037 Uiso 1 1 calc R U . . .
C23 C 0.8502(2) 0.71031(12) 0.42543(9) 0.0187(4) Uani 1 1 d . . . . .
C24 C 0.9069(2) 0.66577(14) 0.39191(10) 0.0244(5) Uani 1 1 d . . . . .
H24 H 0.864682 0.624221 0.380362 0.029 Uiso 1 1 calc R U . . .
C25 C 1.0244(2) 0.68214(15) 0.37556(11) 0.0296(6) Uani 1 1 d . . . . .
H25 H 1.062169 0.651797 0.352794 0.036 Uiso 1 1 calc R U . . .
C26 C 1.0866(3) 0.74228(15) 0.39221(13) 0.0343(6) Uani 1 1 d . . . . .
H26 H 1.166934 0.753359 0.380824 0.041 Uiso 1 1 calc R U . . .
C27 C 1.0323(3) 0.78617(15) 0.42529(13) 0.0352(6) Uani 1 1 d . . . . .
H27 H 1.075355 0.827587 0.436625 0.042 Uiso 1 1 calc R U . . .
C28 C 0.9139(2) 0.77035(13) 0.44244(11) 0.0257(5) Uani 1 1 d . . . . .
H28 H 0.877431 0.800678 0.465650 0.031 Uiso 1 1 calc R U . . .
C31 C 0.6648(3) 0.81566(11) 0.31993(9) 0.0205(5) Uani 1 1 d . . . . .
H31A H 0.731793 0.825634 0.352231 0.025 Uiso 1 1 calc R U . . .
H31B H 0.578438 0.817401 0.331781 0.025 Uiso 1 1 calc R U . . .
C32 C 0.6702(2) 0.86978(11) 0.27699(9) 0.0187(4) Uani 1 1 d . . . . .
C33 C 0.5827(2) 0.86620(12) 0.22742(10) 0.0209(5) Uani 1 1 d . . . . .
C34 C 0.5971(3) 0.91138(13) 0.18488(10) 0.0253(5) Uani 1 1 d . . . . .
C35 C 0.6947(3) 0.96129(13) 0.19314(11) 0.0271(5) Uani 1 1 d . . . . .
C36 C 0.7777(3) 0.96665(12) 0.24330(11) 0.0256(5) Uani 1 1 d . . . . .
C37 C 0.7660(2) 0.92094(12) 0.28597(10) 0.0225(5) Uani 1 1 d . . . . .
C38 C 0.4748(3) 0.81361(13) 0.21913(12) 0.0289(5) Uani 1 1 d . . . . .
H38A H 0.394787 0.834194 0.199441 0.043 Uiso 1 1 calc R U . . .
H38B H 0.459299 0.797071 0.254821 0.043 Uiso 1 1 calc R U . . .
H38C H 0.500610 0.775541 0.197769 0.043 Uiso 1 1 calc R U . . .
C39 C 0.5079(3) 0.90576(16) 0.13036(11) 0.0401(7) Uani 1 1 d . . . . .
H39A H 0.471023 0.859875 0.126191 0.060 Uiso 1 1 calc R U . . .
H39B H 0.557557 0.914764 0.100768 0.060 Uiso 1 1 calc R U . . .
H39C H 0.437161 0.938982 0.128741 0.060 Uiso 1 1 calc R U . . .
C40 C 0.7100(4) 1.01068(17) 0.14772(13) 0.0449(8) Uani 1 1 d . . . . .
H40A H 0.699375 1.057231 0.160278 0.067 Uiso 1 1 calc R U . . .
H40B H 0.643668 1.001230 0.115651 0.067 Uiso 1 1 calc R U . . .
H40C H 0.796982 1.005526 0.137854 0.067 Uiso 1 1 calc R U . . .
C41 C 0.8801(3) 1.02201(16) 0.25146(15) 0.0432(8) Uani 1 1 d . . . . .
H41A H 0.903723 1.034324 0.216028 0.065 Uiso 1 1 calc R U . . .
H41B H 0.957634 1.005559 0.275933 0.065 Uiso 1 1 calc R U . . .
H41C H 0.845294 1.061975 0.267715 0.065 Uiso 1 1 calc R U . . .
C42 C 0.8572(3) 0.92741(16) 0.34027(12) 0.0384(7) Uani 1 1 d . . . . .
H42A H 0.810468 0.915187 0.370150 0.058 Uiso 1 1 calc R U . . .
H42B H 0.888281 0.974357 0.345138 0.058 Uiso 1 1 calc R U . . .
H42C H 0.931743 0.896872 0.340592 0.058 Uiso 1 1 calc R U . . .
C51 C 0.6173(3) 0.56742(12) 0.30102(10) 0.0234(5) Uani 1 1 d . . . . .
H51A H 0.525000 0.570283 0.306165 0.028 Uiso 1 1 calc R U . . .
H51B H 0.668607 0.550192 0.335541 0.028 Uiso 1 1 calc R U . . .
C52 C 0.6278(2) 0.51731(11) 0.25565(10) 0.0206(5) Uani 1 1 d . . . . .
C53 C 0.7253(2) 0.46715(12) 0.26333(11) 0.0239(5) Uani 1 1 d . . . . .
C54 C 0.7364(2) 0.42250(12) 0.22023(11) 0.0259(5) Uani 1 1 d . . . . .
C55 C 0.6519(3) 0.42833(12) 0.17015(11) 0.0260(5) Uani 1 1 d . . . . .
C56 C 0.5543(2) 0.47885(12) 0.16278(11) 0.0241(5) Uani 1 1 d . . . . .
C57 C 0.5418(2) 0.52304(12) 0.20614(10) 0.0220(5) Uani 1 1 d . . . . .
C58 C 0.8200(3) 0.46200(16) 0.31675(13) 0.0382(7) Uani 1 1 d . . . . .
H58A H 0.888045 0.428820 0.312801 0.057 Uiso 1 1 calc R U . . .
H58B H 0.773106 0.447391 0.345967 0.057 Uiso 1 1 calc R U . . .
H58C H 0.859949 0.506475 0.325988 0.057 Uiso 1 1 calc R U . . .
C59 C 0.8390(3) 0.36678(15) 0.22758(14) 0.0387(7) Uani 1 1 d . . . . .
H59A H 0.920289 0.384494 0.248538 0.058 Uiso 1 1 calc R U . . .
H59B H 0.854682 0.351375 0.191598 0.058 Uiso 1 1 calc R U . . .
H59C H 0.808208 0.328542 0.247330 0.058 Uiso 1 1 calc R U . . .
C60 C 0.6653(3) 0.37912(16) 0.12436(13) 0.0420(7) Uani 1 1 d . . . . .
H60A H 0.752901 0.382951 0.114921 0.063 Uiso 1 1 calc R U . . .
H60B H 0.600221 0.389924 0.092165 0.063 Uiso 1 1 calc R U . . .
H60C H 0.651446 0.332649 0.136370 0.063 Uiso 1 1 calc R U . . .
C61 C 0.4641(3) 0.48498(16) 0.10856(12) 0.0374(7) Uani 1 1 d . . . . .
H61A H 0.406600 0.445272 0.103139 0.056 Uiso 1 1 calc R U . . .
H61B H 0.515791 0.487365 0.078909 0.056 Uiso 1 1 calc R U . . .
H61C H 0.411460 0.526275 0.108446 0.056 Uiso 1 1 calc R U . . .
C62 C 0.4374(3) 0.57769(13) 0.19829(12) 0.0284(5) Uani 1 1 d . . . . .
H62A H 0.462608 0.613730 0.174819 0.043 Uiso 1 1 calc R U . . .
H62B H 0.427859 0.596794 0.233950 0.043 Uiso 1 1 calc R U . . .
H62C H 0.354298 0.557813 0.181018 0.043 Uiso 1 1 calc R U . . .
C101 C 0.2817(4) 0.7512(2) 0.54581(17) 0.0534(9) Uani 1 1 d . . . . .
H10A H 0.374724 0.742430 0.560489 0.064 Uiso 1 1 calc R U . . .
H10B H 0.273199 0.755411 0.505545 0.064 Uiso 1 1 calc R U . . .
Cl11 Cl 0.18911(10) 0.68155(5) 0.56113(5) 0.0596(2) Uani 1 1 d . . . . .
Cl12 Cl 0.23604(16) 0.82722(7) 0.57228(8) 0.1124(6) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                               MOLECULAR GEOMETRY                           #
#----------------------------------------------------------------------------#

_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 C1 1.984(2) . ?
Pd1 P1 2.2572(6) . ?
Pd1 Cl1 2.3418(6) . ?
Pd1 Cl2 2.3515(6) . ?
P1 C11 1.817(2) . ?
P1 C17 1.823(2) . ?
P1 C23 1.824(2) . ?
N1 C1 1.347(3) . ?
N1 C3 1.399(3) . ?
N1 C31 1.482(3) . ?
N2 C1 1.346(3) . ?
N2 C2 1.402(3) . ?
N2 C51 1.483(3) . ?
C2 C3 1.399(3) . ?
C2 C7 1.401(3) . ?
C3 C4 1.398(3) . ?
C4 C5 1.390(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.416(4) . ?
C5 C8 1.510(3) . ?
C6 C7 1.385(3) . ?
C6 C9 1.514(3) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 C12 1.394(3) . ?
C11 C16 1.400(3) . ?
C12 C13 1.398(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.380(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.389(4) . ?
C17 C18 1.390(3) . ?
C18 C19 1.395(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.379(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.381(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.387(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.386(3) . ?
C23 C24 1.403(3) . ?
C24 C25 1.387(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.379(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.375(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.402(4) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C31 C32 1.513(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.404(3) . ?
C32 C37 1.408(3) . ?
C33 C34 1.406(3) . ?
C33 C38 1.515(4) . ?
C34 C35 1.403(4) . ?
C34 C39 1.511(4) . ?
C35 C36 1.394(4) . ?
C35 C40 1.515(3) . ?
C36 C37 1.408(3) . ?
C36 C41 1.514(4) . ?
C37 C42 1.517(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C51 C52 1.513(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C57 1.397(4) . ?
C52 C53 1.405(3) . ?
C53 C54 1.403(4) . ?
C53 C58 1.516(4) . ?
C54 C55 1.401(4) . ?
C54 C59 1.520(4) . ?
C55 C56 1.411(4) . ?
C55 C60 1.516(3) . ?
C56 C57 1.405(3) . ?
C56 C61 1.510(4) . ?
C57 C62 1.518(3) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C101 Cl12 1.733(4) . ?
C101 Cl11 1.752(4) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?

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
C1 Pd1 P1 92.95(6) . . ?
C1 Pd1 Cl1 175.86(6) . . ?
P1 Pd1 Cl1 86.79(2) . . ?
C1 Pd1 Cl2 87.93(6) . . ?
P1 Pd1 Cl2 177.27(2) . . ?
Cl1 Pd1 Cl2 92.52(2) . . ?
C11 P1 C17 107.45(11) . . ?
C11 P1 C23 101.80(10) . . ?
C17 P1 C23 105.46(11) . . ?
C11 P1 Pd1 115.14(8) . . ?
C17 P1 Pd1 109.38(8) . . ?
C23 P1 Pd1 116.77(8) . . ?
C1 N1 C3 109.62(18) . . ?
C1 N1 C31 122.70(18) . . ?
C3 N1 C31 127.66(18) . . ?
C1 N2 C2 109.73(18) . . ?
C1 N2 C51 121.09(18) . . ?
C2 N2 C51 129.16(19) . . ?
N2 C1 N1 108.17(18) . . ?
N2 C1 Pd1 123.85(16) . . ?
N1 C1 Pd1 127.96(16) . . ?
C3 C2 C7 120.4(2) . . ?
C3 C2 N2 106.03(19) . . ?
C7 C2 N2 133.5(2) . . ?
C4 C3 N1 132.4(2) . . ?
C4 C3 C2 121.2(2) . . ?
N1 C3 C2 106.42(18) . . ?
C5 C4 C3 118.4(2) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
C4 C5 C6 120.4(2) . . ?
C4 C5 C8 119.6(2) . . ?
C6 C5 C8 120.0(2) . . ?
C7 C6 C5 121.1(2) . . ?
C7 C6 C9 119.2(2) . . ?
C5 C6 C9 119.7(2) . . ?
C6 C7 C2 118.5(2) . . ?
C6 C7 H7 120.7 . . ?
C2 C7 H7 120.7 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C11 C16 119.5(2) . . ?
C12 C11 P1 121.05(18) . . ?
C16 C11 P1 119.42(18) . . ?
C11 C12 C13 119.8(2) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C14 C13 C12 120.4(2) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 119.9(2) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C16 C15 C14 120.3(2) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C11 120.1(2) . . ?
C15 C16 H16 120.0 . . ?
C11 C16 H16 120.0 . . ?
C22 C17 C18 119.1(2) . . ?
C22 C17 P1 118.37(18) . . ?
C18 C17 P1 122.39(19) . . ?
C17 C18 C19 119.8(2) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C20 C19 C18 120.6(2) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 119.7(3) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C20 C21 C22 120.1(3) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C17 120.7(2) . . ?
C21 C22 H22 119.7 . . ?
C17 C22 H22 119.7 . . ?
C28 C23 C24 119.1(2) . . ?
C28 C23 P1 123.69(19) . . ?
C24 C23 P1 117.19(18) . . ?
C25 C24 C23 120.3(2) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C26 C25 C24 120.3(3) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C27 C26 C25 119.9(2) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 120.6(3) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C23 C28 C27 119.8(3) . . ?
C23 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
N1 C31 C32 113.03(18) . . ?
N1 C31 H31A 109.0 . . ?
C32 C31 H31A 109.0 . . ?
N1 C31 H31B 109.0 . . ?
C32 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
C33 C32 C37 120.9(2) . . ?
C33 C32 C31 119.0(2) . . ?
C37 C32 C31 120.0(2) . . ?
C32 C33 C34 119.3(2) . . ?
C32 C33 C38 120.7(2) . . ?
C34 C33 C38 119.9(2) . . ?
C35 C34 C33 119.9(2) . . ?
C35 C34 C39 120.3(2) . . ?
C33 C34 C39 119.8(3) . . ?
C36 C35 C34 120.6(2) . . ?
C36 C35 C40 119.2(3) . . ?
C34 C35 C40 120.2(3) . . ?
C35 C36 C37 120.2(2) . . ?
C35 C36 C41 119.4(2) . . ?
C37 C36 C41 120.4(3) . . ?
C32 C37 C36 119.0(2) . . ?
C32 C37 C42 121.5(2) . . ?
C36 C37 C42 119.5(2) . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N2 C51 C52 113.55(18) . . ?
N2 C51 H51A 108.9 . . ?
C52 C51 H51A 108.9 . . ?
N2 C51 H51B 108.9 . . ?
C52 C51 H51B 108.9 . . ?
H51A C51 H51B 107.7 . . ?
C57 C52 C53 121.2(2) . . ?
C57 C52 C51 119.0(2) . . ?
C53 C52 C51 119.8(2) . . ?
C54 C53 C52 119.1(2) . . ?
C54 C53 C58 119.9(2) . . ?
C52 C53 C58 121.0(2) . . ?
C55 C54 C53 120.2(2) . . ?
C55 C54 C59 119.4(2) . . ?
C53 C54 C59 120.4(3) . . ?
C54 C55 C56 120.3(2) . . ?
C54 C55 C60 119.2(2) . . ?
C56 C55 C60 120.5(3) . . ?
C57 C56 C55 119.5(2) . . ?
C57 C56 C61 120.5(2) . . ?
C55 C56 C61 119.9(2) . . ?
C52 C57 C56 119.6(2) . . ?
C52 C57 C62 120.6(2) . . ?
C56 C57 C62 119.7(2) . . ?
C53 C58 H58A 109.5 . . ?
C53 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C53 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C54 C59 H59A 109.5 . . ?
C54 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C54 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C55 C60 H60A 109.5 . . ?
C55 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C55 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C56 C61 H61A 109.5 . . ?
C56 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C56 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C57 C62 H62A 109.5 . . ?
C57 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C57 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
Cl12 C101 Cl11 113.5(2) . . ?
Cl12 C101 H10A 108.9 . . ?
Cl11 C101 H10A 108.9 . . ?
Cl12 C101 H10B 108.9 . . ?
Cl11 C101 H10B 108.9 . . ?
H10A C101 H10B 107.7 . . ?

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
C2 N2 C1 N1 1.0(3) . . . . ?
C51 N2 C1 N1 179.7(2) . . . . ?
C2 N2 C1 Pd1 -177.44(15) . . . . ?
C51 N2 C1 Pd1 1.3(3) . . . . ?
C3 N1 C1 N2 -1.6(2) . . . . ?
C31 N1 C1 N2 176.9(2) . . . . ?
C3 N1 C1 Pd1 176.80(16) . . . . ?
C31 N1 C1 Pd1 -4.7(3) . . . . ?
C1 N2 C2 C3 -0.1(3) . . . . ?
C51 N2 C2 C3 -178.7(2) . . . . ?
C1 N2 C2 C7 -179.2(3) . . . . ?
C51 N2 C2 C7 2.2(4) . . . . ?
C1 N1 C3 C4 -178.9(2) . . . . ?
C31 N1 C3 C4 2.7(4) . . . . ?
C1 N1 C3 C2 1.5(3) . . . . ?
C31 N1 C3 C2 -176.9(2) . . . . ?
C7 C2 C3 C4 -1.3(4) . . . . ?
N2 C2 C3 C4 179.5(2) . . . . ?
C7 C2 C3 N1 178.4(2) . . . . ?
N2 C2 C3 N1 -0.8(2) . . . . ?
N1 C3 C4 C5 -178.2(2) . . . . ?
C2 C3 C4 C5 1.4(4) . . . . ?
C3 C4 C5 C6 -0.3(4) . . . . ?
C3 C4 C5 C8 177.6(2) . . . . ?
C4 C5 C6 C7 -1.1(4) . . . . ?
C8 C5 C6 C7 -178.9(3) . . . . ?
C4 C5 C6 C9 176.4(2) . . . . ?
C8 C5 C6 C9 -1.4(4) . . . . ?
C5 C6 C7 C2 1.3(4) . . . . ?
C9 C6 C7 C2 -176.3(2) . . . . ?
C3 C2 C7 C6 -0.1(4) . . . . ?
N2 C2 C7 C6 178.9(2) . . . . ?
C17 P1 C11 C12 110.3(2) . . . . ?
C23 P1 C11 C12 -139.11(19) . . . . ?
Pd1 P1 C11 C12 -11.8(2) . . . . ?
C17 P1 C11 C16 -71.5(2) . . . . ?
C23 P1 C11 C16 39.1(2) . . . . ?
Pd1 P1 C11 C16 166.40(17) . . . . ?
C16 C11 C12 C13 -0.9(3) . . . . ?
P1 C11 C12 C13 177.33(18) . . . . ?
C11 C12 C13 C14 0.6(4) . . . . ?
C12 C13 C14 C15 0.3(4) . . . . ?
C13 C14 C15 C16 -0.9(4) . . . . ?
C14 C15 C16 C11 0.6(4) . . . . ?
C12 C11 C16 C15 0.3(4) . . . . ?
P1 C11 C16 C15 -177.94(19) . . . . ?
C11 P1 C17 C22 -175.1(2) . . . . ?
C23 P1 C17 C22 76.8(2) . . . . ?
Pd1 P1 C17 C22 -49.5(2) . . . . ?
C11 P1 C17 C18 0.4(2) . . . . ?
C23 P1 C17 C18 -107.6(2) . . . . ?
Pd1 P1 C17 C18 126.04(19) . . . . ?
C22 C17 C18 C19 -1.2(4) . . . . ?
P1 C17 C18 C19 -176.7(2) . . . . ?
C17 C18 C19 C20 -0.3(4) . . . . ?
C18 C19 C20 C21 1.0(5) . . . . ?
C19 C20 C21 C22 -0.3(5) . . . . ?
C20 C21 C22 C17 -1.2(5) . . . . ?
C18 C17 C22 C21 1.9(4) . . . . ?
P1 C17 C22 C21 177.6(2) . . . . ?
C11 P1 C23 C28 -123.3(2) . . . . ?
C17 P1 C23 C28 -11.3(2) . . . . ?
Pd1 P1 C23 C28 110.4(2) . . . . ?
C11 P1 C23 C24 57.0(2) . . . . ?
C17 P1 C23 C24 169.04(18) . . . . ?
Pd1 P1 C23 C24 -69.3(2) . . . . ?
C28 C23 C24 C25 -0.8(4) . . . . ?
P1 C23 C24 C25 178.9(2) . . . . ?
C23 C24 C25 C26 0.1(4) . . . . ?
C24 C25 C26 C27 0.2(4) . . . . ?
C25 C26 C27 C28 0.1(4) . . . . ?
C24 C23 C28 C27 1.0(4) . . . . ?
P1 C23 C28 C27 -178.6(2) . . . . ?
C26 C27 C28 C23 -0.7(4) . . . . ?
C1 N1 C31 C32 -148.3(2) . . . . ?
C3 N1 C31 C32 29.9(3) . . . . ?
N1 C31 C32 C33 59.1(3) . . . . ?
N1 C31 C32 C37 -118.0(2) . . . . ?
C37 C32 C33 C34 4.6(3) . . . . ?
C31 C32 C33 C34 -172.5(2) . . . . ?
C37 C32 C33 C38 -176.4(2) . . . . ?
C31 C32 C33 C38 6.5(3) . . . . ?
C32 C33 C34 C35 -2.8(3) . . . . ?
C38 C33 C34 C35 178.2(2) . . . . ?
C32 C33 C34 C39 176.9(2) . . . . ?
C38 C33 C34 C39 -2.1(4) . . . . ?
C33 C34 C35 C36 -0.1(4) . . . . ?
C39 C34 C35 C36 -179.8(2) . . . . ?
C33 C34 C35 C40 -179.4(2) . . . . ?
C39 C34 C35 C40 1.0(4) . . . . ?
C34 C35 C36 C37 1.3(4) . . . . ?
C40 C35 C36 C37 -179.4(2) . . . . ?
C34 C35 C36 C41 -178.6(2) . . . . ?
C40 C35 C36 C41 0.6(4) . . . . ?
C33 C32 C37 C36 -3.4(3) . . . . ?
C31 C32 C37 C36 173.6(2) . . . . ?
C33 C32 C37 C42 177.1(2) . . . . ?
C31 C32 C37 C42 -5.8(4) . . . . ?
C35 C36 C37 C32 0.4(4) . . . . ?
C41 C36 C37 C32 -179.6(2) . . . . ?
C35 C36 C37 C42 179.9(2) . . . . ?
C41 C36 C37 C42 -0.2(4) . . . . ?
C1 N2 C51 C52 161.9(2) . . . . ?
C2 N2 C51 C52 -19.7(4) . . . . ?
N2 C51 C52 C57 -72.3(3) . . . . ?
N2 C51 C52 C53 106.1(3) . . . . ?
C57 C52 C53 C54 0.4(4) . . . . ?
C51 C52 C53 C54 -177.9(2) . . . . ?
C57 C52 C53 C58 178.8(2) . . . . ?
C51 C52 C53 C58 0.5(4) . . . . ?
C52 C53 C54 C55 0.5(4) . . . . ?
C58 C53 C54 C55 -178.0(2) . . . . ?
C52 C53 C54 C59 -178.8(2) . . . . ?
C58 C53 C54 C59 2.8(4) . . . . ?
C53 C54 C55 C56 -0.4(4) . . . . ?
C59 C54 C55 C56 178.8(2) . . . . ?
C53 C54 C55 C60 -179.6(2) . . . . ?
C59 C54 C55 C60 -0.3(4) . . . . ?
C54 C55 C56 C57 -0.4(4) . . . . ?
C60 C55 C56 C57 178.7(2) . . . . ?
C54 C55 C56 C61 179.7(2) . . . . ?
C60 C55 C56 C61 -1.2(4) . . . . ?
C53 C52 C57 C56 -1.2(3) . . . . ?
C51 C52 C57 C56 177.1(2) . . . . ?
C53 C52 C57 C62 -179.7(2) . . . . ?
C51 C52 C57 C62 -1.4(3) . . . . ?
C55 C56 C57 C52 1.3(3) . . . . ?
C61 C56 C57 C52 -178.9(2) . . . . ?
C55 C56 C57 C62 179.7(2) . . . . ?
C61 C56 C57 C62 -0.4(4) . . . . ?


#----------------------------------------------------------------------------#
#===END OF CIF FILE FOR compound 2: SY1397                                   #
#----------------------------------------------------------------------------#


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