# 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 2021

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1939404'
_audit_update_record             
;
2019-07-09 deposited with the CCDC.	2021-08-05 downloaded from the CCDC.
;

_audit_creation_date             2019-07-04T16:19:44-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C1  H1  N1  O1  P1  Pd1'
_chemical_formula_sum            'C38 H32 N3 O2 P Pd'
_chemical_formula_weight         700.04

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#
_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_Hall  'P 1 21/c 1'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
_cell_length_a                   11.3299(3)
_cell_length_b                   7.9601(2)
_cell_length_c                   35.2801(8)
_cell_angle_alpha                90
_cell_angle_beta                 98.1770(10)
_cell_angle_gamma                90
_cell_volume                     3149.46(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    28637
_cell_measurement_theta_min      6.309
_cell_measurement_theta_max      56.55
_cell_measurement_wavelength     0.71073
#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_size_max          0.431
_exptl_crystal_size_mid          0.387
_exptl_crystal_size_min          0.242
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1432
_exptl_crystal_description       block
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.68
_exptl_absorpt_correction_type   none

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

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  'Bruker D8 QUEST  ECO'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_number            27474
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         2.81
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_reflns_number_total             7687
_reflns_number_gt                7143
_reflns_threshold_expression     >2sigma(I)

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

_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   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     
'calc w=1/[σ²(Fo²)+(0.0128P)²+2.8148P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7687
_refine_ls_number_parameters     523
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0357
_refine_ls_wR_factor_ref         0.074
_refine_ls_wR_factor_gt          0.0727
_refine_ls_goodness_of_fit_ref   1.23
_refine_ls_restrained_S_all      1.23
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.051

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd 0.232686(13) 0.50463(2) 0.624294(4) 0.02947(6) Uani 1 1 d . . .
P P 0.39291(5) 0.68122(7) 0.629714(16) 0.02970(11) Uani 1 1 d . . .
O1 O 0.22075(14) 0.5071(2) 0.68080(4) 0.0380(3) Uani 1 1 d . . .
N1 N 0.19704(16) 0.4432(2) 0.56773(5) 0.0334(4) Uani 1 1 d . . .
N2 N 0.08895(15) 0.3647(2) 0.62686(5) 0.0321(4) Uani 1 1 d . . .
O2 O 0.0737(2) 0.4063(3) 0.84409(5) 0.0591(5) Uani 1 1 d . . .
N3 N 0.05252(16) 0.3413(2) 0.66242(5) 0.0347(4) Uani 1 1 d . . .
C38 C 0.53194(18) 0.5662(3) 0.63966(6) 0.0314(4) Uani 1 1 d . . .
C28 C 0.03293(18) 0.3100(3) 0.59475(6) 0.0302(4) Uani 1 1 d . . .
C29 C 0.09197(18) 0.3514(3) 0.56276(6) 0.0314(4) Uani 1 1 d . . .
C5 C 0.5367(2) 0.4041(3) 0.62520(7) 0.0412(5) Uani 1 1 d . . .
C24 C 0.05483(18) 0.3038(3) 0.52580(6) 0.0304(4) Uani 1 1 d . . .
C23 C 0.14339(19) 0.3677(3) 0.50474(6) 0.0315(4) Uani 1 1 d . . .
C10 C 0.4062(2) 0.8240(3) 0.59059(6) 0.0341(4) Uani 1 1 d . . .
C1 C 0.6330(2) 0.6328(3) 0.66113(8) 0.0433(6) Uani 1 1 d . . .
C27 C -0.0808(2) 0.2134(3) 0.58715(7) 0.0335(4) Uani 1 1 d . . .
C25 C -0.0577(2) 0.2057(3) 0.51570(6) 0.0348(5) Uani 1 1 d . . .
C37 C 0.12814(19) 0.4188(3) 0.68809(6) 0.0332(4) Uani 1 1 d . . .
C36 C 0.1109(2) 0.4104(3) 0.72879(6) 0.0335(4) Uani 1 1 d . . .
C18 C 0.23021(19) 0.4518(3) 0.53185(6) 0.0316(4) Uani 1 1 d . . .
C22 C 0.1594(2) 0.3595(3) 0.46608(6) 0.0380(5) Uani 1 1 d . . .
C34 C 0.1830(2) 0.4700(3) 0.79499(7) 0.0430(5) Uani 1 1 d . . .
C21 C 0.2592(2) 0.4311(3) 0.45490(7) 0.0435(6) Uani 1 1 d . . .
C35 C 0.1987(2) 0.4735(3) 0.75695(7) 0.0397(5) Uani 1 1 d . . .
C33 C 0.0798(2) 0.4050(3) 0.80572(7) 0.0418(5) Uani 1 1 d . . .
C20 C 0.3434(2) 0.5133(3) 0.48140(7) 0.0432(5) Uani 1 1 d . . .
C9 C 0.5145(2) 0.8831(3) 0.58244(7) 0.0439(5) Uani 1 1 d . . .
C19 C 0.3312(2) 0.5241(3) 0.51958(7) 0.0377(5) Uani 1 1 d . . .
C26 C -0.0848(2) 0.1068(3) 0.55080(7) 0.0391(5) Uani 1 1 d . . .
C7 C 0.4140(3) 1.0745(4) 0.53643(8) 0.0577(8) Uani 1 1 d . . .
C11 C 0.3019(2) 0.8893(3) 0.57050(7) 0.0436(5) Uani 1 1 d . . .
C17 C 0.3909(2) 0.8254(3) 0.66985(7) 0.0368(5) Uani 1 1 d . . .
C2 C 0.7369(2) 0.5392(4) 0.66817(8) 0.0489(6) Uani 1 1 d . . .
C31 C 0.0092(2) 0.3437(3) 0.74013(7) 0.0440(6) Uani 1 1 d . . .
C12 C 0.4031(3) 0.7623(4) 0.70694(7) 0.0482(6) Uani 1 1 d . . .
C3 C 0.7404(2) 0.3796(4) 0.65379(7) 0.0461(6) Uani 1 1 d . . .
C8 C 0.5181(3) 1.0081(4) 0.55534(9) 0.0584(7) Uani 1 1 d . . .
C4 C 0.6413(2) 0.3127(4) 0.63237(9) 0.0515(6) Uani 1 1 d . . .
C32 C -0.0079(3) 0.3411(4) 0.77819(7) 0.0480(6) Uani 1 1 d . . .
C16 C 0.3698(3) 0.9956(4) 0.66419(9) 0.0553(7) Uani 1 1 d . . .
C6 C 0.3060(3) 1.0150(4) 0.54387(8) 0.0544(7) Uani 1 1 d . . .
C13 C 0.3913(3) 0.8685(5) 0.73728(9) 0.0642(8) Uani 1 1 d . . .
C14 C 0.3686(3) 1.0358(5) 0.73115(11) 0.0712(10) Uani 1 1 d . . .
C15 C 0.3581(4) 1.1002(4) 0.69501(11) 0.0709(9) Uani 1 1 d . . .
C30 C -0.0306(4) 0.3439(7) 0.85640(10) 0.1119(19) Uani 1 1 d . . .
H30A H -0.098 0.4075 0.8447 0.168 Uiso 1 1 calc R . .
H30B H -0.024 0.3537 0.8837 0.168 Uiso 1 1 calc R . .
H30C H -0.0409 0.228 0.8492 0.168 Uiso 1 1 calc R . .
H27B H -0.091(2) 0.149(3) 0.6084(7) 0.039(7) Uiso 1 1 d . . .
H12 H 0.419(2) 0.650(4) 0.7105(7) 0.042(7) Uiso 1 1 d . . .
H20 H 0.410(2) 0.562(3) 0.4733(7) 0.037(6) Uiso 1 1 d . . .
H27A H -0.142(2) 0.293(3) 0.5838(7) 0.032(6) Uiso 1 1 d . . .
H25B H -0.122(2) 0.277(3) 0.5086(7) 0.042(7) Uiso 1 1 d . . .
H22 H 0.102(2) 0.303(3) 0.4491(7) 0.039(7) Uiso 1 1 d . . .
H5 H 0.467(2) 0.357(3) 0.6109(7) 0.041(7) Uiso 1 1 d . . .
H25A H -0.054(2) 0.131(3) 0.4957(7) 0.039(7) Uiso 1 1 d . . .
H35 H 0.270(2) 0.519(3) 0.7505(8) 0.043(7) Uiso 1 1 d . . .
H31 H -0.051(2) 0.305(4) 0.7220(8) 0.050(8) Uiso 1 1 d . . .
H6 H 0.237(3) 1.061(4) 0.5320(9) 0.059(9) Uiso 1 1 d . . .
H21 H 0.271(2) 0.429(3) 0.4305(8) 0.041(7) Uiso 1 1 d . . .
H19 H 0.388(2) 0.579(3) 0.5378(7) 0.041(7) Uiso 1 1 d . . .
H9 H 0.582(2) 0.838(3) 0.5945(7) 0.042(7) Uiso 1 1 d . . .
H1 H 0.629(2) 0.742(4) 0.6715(8) 0.054(8) Uiso 1 1 d . . .
H26A H -0.162(3) 0.054(4) 0.5452(8) 0.052(8) Uiso 1 1 d . . .
H34 H 0.242(3) 0.510(4) 0.8138(9) 0.054(8) Uiso 1 1 d . . .
H11 H 0.229(2) 0.847(3) 0.5759(7) 0.042(7) Uiso 1 1 d . . .
H16 H 0.357(3) 1.042(4) 0.6392(9) 0.060(9) Uiso 1 1 d . . .
H26B H -0.032(2) 0.024(3) 0.5566(8) 0.042(7) Uiso 1 1 d . . .
H3 H 0.809(3) 0.319(4) 0.6593(8) 0.056(8) Uiso 1 1 d . . .
H2 H 0.801(3) 0.584(4) 0.6838(9) 0.059(9) Uiso 1 1 d . . .
H7 H 0.414(3) 1.162(4) 0.5194(9) 0.067(9) Uiso 1 1 d . . .
H32 H -0.082(3) 0.297(4) 0.7843(8) 0.061(9) Uiso 1 1 d . . .
H4 H 0.642(3) 0.203(4) 0.6227(9) 0.066(9) Uiso 1 1 d . . .
H13 H 0.402(3) 0.824(4) 0.7603(10) 0.070(10) Uiso 1 1 d . . .
H15 H 0.345(3) 1.215(5) 0.6925(10) 0.079(11) Uiso 1 1 d . . .
H8 H 0.589(3) 1.047(4) 0.5502(10) 0.072(10) Uiso 1 1 d . . .
H14 H 0.359(3) 1.100(5) 0.7528(11) 0.084(11) Uiso 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
Pd N2 1.9856(18) . ?
Pd O1 2.0173(15) . ?
Pd N1 2.0386(18) . ?
Pd P 2.2824(6) . ?
P C10 1.811(2) . ?
P C38 1.812(2) . ?
P C17 1.826(2) . ?
O1 C37 1.318(3) . ?
N1 C18 1.372(3) . ?
N1 C29 1.387(3) . ?
N2 C28 1.293(3) . ?
N2 N3 1.388(2) . ?
O2 C33 1.365(3) . ?
O2 C30 1.406(4) . ?
N3 C37 1.309(3) . ?
C38 C1 1.385(3) . ?
C38 C5 1.391(3) . ?
C28 C29 1.430(3) . ?
C28 C27 1.491(3) . ?
C29 C24 1.366(3) . ?
C5 C4 1.384(3) . ?
C5 H5 0.95(3) . ?
C24 C23 1.425(3) . ?
C24 C25 1.494(3) . ?
C23 C22 1.403(3) . ?
C23 C18 1.437(3) . ?
C10 C9 1.382(3) . ?
C10 C11 1.389(3) . ?
C1 C2 1.385(3) . ?
C1 H1 0.95(3) . ?
C27 C26 1.533(3) . ?
C27 H27B 0.93(3) . ?
C27 H27A 0.93(2) . ?
C25 C26 1.535(3) . ?
C25 H25B 0.93(3) . ?
C25 H25A 0.93(3) . ?
C37 C36 1.478(3) . ?
C36 C31 1.379(3) . ?
C36 C35 1.396(3) . ?
C18 C19 1.402(3) . ?
C22 C21 1.372(4) . ?
C22 H22 0.94(3) . ?
C34 C35 1.379(3) . ?
C34 C33 1.380(4) . ?
C34 H34 0.93(3) . ?
C21 C20 1.399(4) . ?
C21 H21 0.89(3) . ?
C35 H35 0.94(3) . ?
C33 C32 1.384(4) . ?
C20 C19 1.376(3) . ?
C20 H20 0.92(3) . ?
C9 C8 1.385(4) . ?
C9 H9 0.89(3) . ?
C19 H19 0.95(3) . ?
C26 H26A 0.96(3) . ?
C26 H26B 0.89(3) . ?
C7 C6 1.372(5) . ?
C7 C8 1.376(5) . ?
C7 H7 0.92(3) . ?
C11 C6 1.378(4) . ?
C11 H11 0.94(3) . ?
C17 C16 1.385(4) . ?
C17 C12 1.390(3) . ?
C2 C3 1.371(4) . ?
C2 H2 0.92(3) . ?
C31 C32 1.384(3) . ?
C31 H31 0.92(3) . ?
C12 C13 1.385(4) . ?
C12 H12 0.91(3) . ?
C3 C4 1.369(4) . ?
C3 H3 0.91(3) . ?
C8 H8 0.90(3) . ?
C4 H4 0.94(3) . ?
C32 H32 0.96(3) . ?
C16 C15 1.390(4) . ?
C16 H16 0.95(3) . ?
C6 H6 0.91(3) . ?
C13 C14 1.368(5) . ?
C13 H13 0.88(3) . ?
C14 C15 1.363(5) . ?
C14 H14 0.94(4) . ?
C15 H15 0.93(4) . ?
C30 H30A 0.96 . ?
C30 H30B 0.96 . ?
C30 H30C 0.96 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Pd O1 77.86(7) . . ?
N2 Pd N1 81.99(7) . . ?
O1 Pd N1 159.72(7) . . ?
N2 Pd P 171.63(5) . . ?
O1 Pd P 94.33(5) . . ?
N1 Pd P 105.91(5) . . ?
C10 P C38 107.48(10) . . ?
C10 P C17 102.02(11) . . ?
C38 P C17 105.88(10) . . ?
C10 P Pd 118.30(7) . . ?
C38 P Pd 111.36(7) . . ?
C17 P Pd 110.78(8) . . ?
C37 O1 Pd 110.77(13) . . ?
C18 N1 C29 104.63(17) . . ?
C18 N1 Pd 148.08(15) . . ?
C29 N1 Pd 107.28(13) . . ?
C28 N2 N3 125.07(18) . . ?
C28 N2 Pd 116.91(14) . . ?
N3 N2 Pd 117.91(13) . . ?
C33 O2 C30 117.8(2) . . ?
C37 N3 N2 108.19(17) . . ?
C1 C38 C5 118.9(2) . . ?
C1 C38 P 122.72(18) . . ?
C5 C38 P 118.37(17) . . ?
N2 C28 C29 112.80(19) . . ?
N2 C28 C27 129.42(19) . . ?
C29 C28 C27 117.78(19) . . ?
C24 C29 N1 114.16(19) . . ?
C24 C29 C28 125.1(2) . . ?
N1 C29 C28 120.76(18) . . ?
C4 C5 C38 119.9(2) . . ?
C4 C5 H5 120.9(16) . . ?
C38 C5 H5 119.3(16) . . ?
C29 C24 C23 104.76(19) . . ?
C29 C24 C25 120.6(2) . . ?
C23 C24 C25 134.6(2) . . ?
C22 C23 C24 133.5(2) . . ?
C22 C23 C18 119.8(2) . . ?
C24 C23 C18 106.60(18) . . ?
C9 C10 C11 118.8(2) . . ?
C9 C10 P 123.02(18) . . ?
C11 C10 P 117.83(18) . . ?
C38 C1 C2 120.5(2) . . ?
C38 C1 H1 118.9(17) . . ?
C2 C1 H1 120.6(18) . . ?
C28 C27 C26 110.97(19) . . ?
C28 C27 H27B 109.9(15) . . ?
C26 C27 H27B 112.2(16) . . ?
C28 C27 H27A 106.4(15) . . ?
C26 C27 H27A 109.6(14) . . ?
H27B C27 H27A 108(2) . . ?
C24 C25 C26 109.74(19) . . ?
C24 C25 H25B 110.6(16) . . ?
C26 C25 H25B 107.2(16) . . ?
C24 C25 H25A 112.5(16) . . ?
C26 C25 H25A 108.7(16) . . ?
H25B C25 H25A 108(2) . . ?
N3 C37 O1 125.25(19) . . ?
N3 C37 C36 119.12(19) . . ?
O1 C37 C36 115.63(18) . . ?
C31 C36 C35 118.2(2) . . ?
C31 C36 C37 122.1(2) . . ?
C35 C36 C37 119.7(2) . . ?
N1 C18 C19 130.3(2) . . ?
N1 C18 C23 109.84(18) . . ?
C19 C18 C23 119.8(2) . . ?
C21 C22 C23 119.1(2) . . ?
C21 C22 H22 122.9(15) . . ?
C23 C22 H22 118.0(15) . . ?
C35 C34 C33 120.4(2) . . ?
C35 C34 H34 120.7(19) . . ?
C33 C34 H34 118.9(19) . . ?
C22 C21 C20 120.9(2) . . ?
C22 C21 H21 120.9(17) . . ?
C20 C21 H21 118.3(17) . . ?
C34 C35 C36 120.5(2) . . ?
C34 C35 H35 118.5(17) . . ?
C36 C35 H35 120.9(16) . . ?
O2 C33 C34 115.7(2) . . ?
O2 C33 C32 124.5(2) . . ?
C34 C33 C32 119.8(2) . . ?
C19 C20 C21 121.9(2) . . ?
C19 C20 H20 118.4(16) . . ?
C21 C20 H20 119.6(16) . . ?
C10 C9 C8 120.2(3) . . ?
C10 C9 H9 119.2(17) . . ?
C8 C9 H9 120.6(18) . . ?
C20 C19 C18 118.4(2) . . ?
C20 C19 H19 122.6(16) . . ?
C18 C19 H19 119.0(16) . . ?
C27 C26 C25 113.9(2) . . ?
C27 C26 H26A 109.4(17) . . ?
C25 C26 H26A 109.8(17) . . ?
C27 C26 H26B 106.2(17) . . ?
C25 C26 H26B 111.1(18) . . ?
H26A C26 H26B 106(2) . . ?
C6 C7 C8 120.1(3) . . ?
C6 C7 H7 118(2) . . ?
C8 C7 H7 122(2) . . ?
C6 C11 C10 120.7(3) . . ?
C6 C11 H11 120.9(16) . . ?
C10 C11 H11 118.3(16) . . ?
C16 C17 C12 118.8(2) . . ?
C16 C17 P 121.6(2) . . ?
C12 C17 P 119.48(19) . . ?
C3 C2 C1 120.1(2) . . ?
C3 C2 H2 121.0(19) . . ?
C1 C2 H2 119(2) . . ?
C36 C31 C32 121.7(2) . . ?
C36 C31 H31 119.8(17) . . ?
C32 C31 H31 118.4(17) . . ?
C13 C12 C17 119.9(3) . . ?
C13 C12 H12 121.9(17) . . ?
C17 C12 H12 118.2(17) . . ?
C4 C3 C2 120.0(2) . . ?
C4 C3 H3 121.3(19) . . ?
C2 C3 H3 118.7(19) . . ?
C7 C8 C9 120.2(3) . . ?
C7 C8 H8 120(2) . . ?
C9 C8 H8 120(2) . . ?
C3 C4 C5 120.7(3) . . ?
C3 C4 H4 121(2) . . ?
C5 C4 H4 118(2) . . ?
C33 C32 C31 119.3(2) . . ?
C33 C32 H32 122.7(18) . . ?
C31 C32 H32 118.0(18) . . ?
C17 C16 C15 120.4(3) . . ?
C17 C16 H16 121.2(19) . . ?
C15 C16 H16 118.3(19) . . ?
C7 C6 C11 119.9(3) . . ?
C7 C6 H6 120(2) . . ?
C11 C6 H6 120(2) . . ?
C14 C13 C12 120.6(3) . . ?
C14 C13 H13 122(2) . . ?
C12 C13 H13 117(2) . . ?
C15 C14 C13 120.2(3) . . ?
C15 C14 H14 123(2) . . ?
C13 C14 H14 116(2) . . ?
C14 C15 C16 120.1(3) . . ?
C14 C15 H15 117(2) . . ?
C16 C15 H15 123(2) . . ?
O2 C30 H30A 109.5 . . ?
O2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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
N2 Pd P C10 -126.1(4) . . . . ?
O1 Pd P C10 -146.96(10) . . . . ?
N1 Pd P C10 34.31(10) . . . . ?
N2 Pd P C38 108.7(4) . . . . ?
O1 Pd P C38 87.82(9) . . . . ?
N1 Pd P C38 -90.91(9) . . . . ?
N2 Pd P C17 -8.9(4) . . . . ?
O1 Pd P C17 -29.74(10) . . . . ?
N1 Pd P C17 151.53(10) . . . . ?
N2 Pd O1 C37 -0.14(15) . . . . ?
N1 Pd O1 C37 -6.7(3) . . . . ?
P Pd O1 C37 176.82(14) . . . . ?
N2 Pd N1 C18 -176.4(3) . . . . ?
O1 Pd N1 C18 -169.9(2) . . . . ?
P Pd N1 C18 6.5(3) . . . . ?
N2 Pd N1 C29 3.82(14) . . . . ?
O1 Pd N1 C29 10.3(3) . . . . ?
P Pd N1 C29 -173.35(13) . . . . ?
O1 Pd N2 C28 177.40(17) . . . . ?
N1 Pd N2 C28 -4.90(16) . . . . ?
P Pd N2 C28 156.1(3) . . . . ?
O1 Pd N2 N3 0.99(15) . . . . ?
N1 Pd N2 N3 178.70(16) . . . . ?
P Pd N2 N3 -20.3(5) . . . . ?
C28 N2 N3 C37 -177.7(2) . . . . ?
Pd N2 N3 C37 -1.6(2) . . . . ?
C10 P C38 C1 80.1(2) . . . . ?
C17 P C38 C1 -28.3(2) . . . . ?
Pd P C38 C1 -148.81(19) . . . . ?
C10 P C38 C5 -100.15(19) . . . . ?
C17 P C38 C5 151.39(18) . . . . ?
Pd P C38 C5 30.9(2) . . . . ?
N3 N2 C28 C29 -179.38(19) . . . . ?
Pd N2 C28 C29 4.5(2) . . . . ?
N3 N2 C28 C27 0.7(4) . . . . ?
Pd N2 C28 C27 -175.36(18) . . . . ?
C18 N1 C29 C24 -1.2(2) . . . . ?
Pd N1 C29 C24 178.67(15) . . . . ?
C18 N1 C29 C28 177.26(19) . . . . ?
Pd N1 C29 C28 -2.8(2) . . . . ?
N2 C28 C29 C24 177.4(2) . . . . ?
C27 C28 C29 C24 -2.7(3) . . . . ?
N2 C28 C29 N1 -0.9(3) . . . . ?
C27 C28 C29 N1 178.98(19) . . . . ?
C1 C38 C5 C4 -0.1(4) . . . . ?
P C38 C5 C4 -179.8(2) . . . . ?
N1 C29 C24 C23 0.7(2) . . . . ?
C28 C29 C24 C23 -177.7(2) . . . . ?
N1 C29 C24 C25 -179.31(19) . . . . ?
C28 C29 C24 C25 2.3(3) . . . . ?
C29 C24 C23 C22 178.5(2) . . . . ?
C25 C24 C23 C22 -1.4(4) . . . . ?
C29 C24 C23 C18 0.0(2) . . . . ?
C25 C24 C23 C18 -179.9(2) . . . . ?
C38 P C10 C9 -25.1(2) . . . . ?
C17 P C10 C9 86.0(2) . . . . ?
Pd P C10 C9 -152.19(18) . . . . ?
C38 P C10 C11 161.54(19) . . . . ?
C17 P C10 C11 -87.3(2) . . . . ?
Pd P C10 C11 34.4(2) . . . . ?
C5 C38 C1 C2 -0.2(4) . . . . ?
P C38 C1 C2 179.5(2) . . . . ?
N2 C28 C27 C26 -153.4(2) . . . . ?
C29 C28 C27 C26 26.8(3) . . . . ?
C29 C24 C25 C26 -25.7(3) . . . . ?
C23 C24 C25 C26 154.2(2) . . . . ?
N2 N3 C37 O1 1.6(3) . . . . ?
N2 N3 C37 C36 -178.76(19) . . . . ?
Pd O1 C37 N3 -0.8(3) . . . . ?
Pd O1 C37 C36 179.51(15) . . . . ?
N3 C37 C36 C31 -9.2(3) . . . . ?
O1 C37 C36 C31 170.5(2) . . . . ?
N3 C37 C36 C35 171.7(2) . . . . ?
O1 C37 C36 C35 -8.6(3) . . . . ?
C29 N1 C18 C19 -177.6(2) . . . . ?
Pd N1 C18 C19 2.6(5) . . . . ?
C29 N1 C18 C23 1.2(2) . . . . ?
Pd N1 C18 C23 -178.6(2) . . . . ?
C22 C23 C18 N1 -179.52(19) . . . . ?
C24 C23 C18 N1 -0.8(2) . . . . ?
C22 C23 C18 C19 -0.6(3) . . . . ?
C24 C23 C18 C19 178.11(19) . . . . ?
C24 C23 C22 C21 -177.6(2) . . . . ?
C18 C23 C22 C21 0.7(3) . . . . ?
C23 C22 C21 C20 -0.9(4) . . . . ?
C33 C34 C35 C36 -0.4(4) . . . . ?
C31 C36 C35 C34 -0.6(4) . . . . ?
C37 C36 C35 C34 178.6(2) . . . . ?
C30 O2 C33 C34 178.9(3) . . . . ?
C30 O2 C33 C32 -2.3(5) . . . . ?
C35 C34 C33 O2 179.5(2) . . . . ?
C35 C34 C33 C32 0.7(4) . . . . ?
C22 C21 C20 C19 1.0(4) . . . . ?
C11 C10 C9 C8 1.5(4) . . . . ?
P C10 C9 C8 -171.8(2) . . . . ?
C21 C20 C19 C18 -0.8(4) . . . . ?
N1 C18 C19 C20 179.3(2) . . . . ?
C23 C18 C19 C20 0.7(3) . . . . ?
C28 C27 C26 C25 -51.5(3) . . . . ?
C24 C25 C26 C27 50.4(3) . . . . ?
C9 C10 C11 C6 -2.3(4) . . . . ?
P C10 C11 C6 171.4(2) . . . . ?
C10 P C17 C16 15.8(2) . . . . ?
C38 P C17 C16 128.2(2) . . . . ?
Pd P C17 C16 -111.0(2) . . . . ?
C10 P C17 C12 -168.4(2) . . . . ?
C38 P C17 C12 -56.1(2) . . . . ?
Pd P C17 C12 64.7(2) . . . . ?
C38 C1 C2 C3 0.2(4) . . . . ?
C35 C36 C31 C32 1.2(4) . . . . ?
C37 C36 C31 C32 -177.9(2) . . . . ?
C16 C17 C12 C13 1.5(4) . . . . ?
P C17 C12 C13 -174.4(2) . . . . ?
C1 C2 C3 C4 0.1(4) . . . . ?
C6 C7 C8 C9 -1.2(5) . . . . ?
C10 C9 C8 C7 0.2(4) . . . . ?
C2 C3 C4 C5 -0.4(4) . . . . ?
C38 C5 C4 C3 0.4(4) . . . . ?
O2 C33 C32 C31 -178.7(3) . . . . ?
C34 C33 C32 C31 -0.1(4) . . . . ?
C36 C31 C32 C33 -0.9(4) . . . . ?
C12 C17 C16 C15 -1.6(5) . . . . ?
P C17 C16 C15 174.2(3) . . . . ?
C8 C7 C6 C11 0.4(5) . . . . ?
C10 C11 C6 C7 1.3(4) . . . . ?
C17 C12 C13 C14 -0.5(5) . . . . ?
C12 C13 C14 C15 -0.5(6) . . . . ?
C13 C14 C15 C16 0.4(6) . . . . ?
C17 C16 C15 C14 0.6(6) . . . . ?


# END of CIF
####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1940737'
_audit_update_record             
;
2019-07-15 deposited with the CCDC.	2021-08-05 downloaded from the CCDC.
;

_audit_creation_date             2019-07-15T10:31:54-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C38  H31  N3  O1  P1  Cl3  Pd1'
_chemical_formula_sum            'C38 H31 Cl3 N3 O P Pd'
_chemical_formula_weight         789.38

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.6578(4)
_cell_length_b                   12.3412(5)
_cell_length_c                   13.2461(5)
_cell_angle_alpha                112.1310(10)
_cell_angle_beta                 97.3090(10)
_cell_angle_gamma                99.9970(10)
_cell_volume                     1699.33(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9898
_cell_measurement_theta_min      2.88
_cell_measurement_theta_max      28.22
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_size_max          0.293
_exptl_crystal_size_mid          0.287
_exptl_crystal_size_min          0.22
_exptl_crystal_description       BLOCK
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             800

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

_exptl_absorpt_coefficient_mu    0.865
_exptl_absorpt_correction_type   'Numerical Mu calculated'
_exptl_absorpt_correction_T_min  0.756
_exptl_absorpt_correction_T_max  0.812

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 -1.00 0.1280
-1.00 4.00 4.00 0.1180
0.00 4.00 -3.00 0.1330
1.00 -3.00 -4.00 0.1110
0.00 -4.00 5.00 0.2000
0.00 3.00 -4.00 0.1250
-1.00 2.00 2.00 0.1150
1.00 3.00 -5.00 0.1190
-1.00 -3.00 5.00 0.1820
1.00 0.00 -2.00 0.1170
-1.00 0.00 2.00 0.1360
0.00 2.00 -1.00 0.1410
4.00 -1.00 -2.00 0.1280
-4.00 1.00 2.00 0.1220
-2.00 3.00 0.00 0.0970
-3.00 2.00 -4.00 0.1070
0.00 -4.00 1.00 0.1290
3.00 -1.00 4.00 0.1550
1.00 1.00 1.00 0.1140
-1.00 3.00 -2.00 0.1160
-3.00 -2.00 3.00 0.1880
4.00 -1.00 1.00 0.1020
-7.00 5.00 1.00 0.0800
5.00 3.00 -3.00 0.1040
-4.00 1.00 -2.00 0.1000
-5.00 0.00 -2.00 0.1180

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

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  'Bruker D8 VENTURE ECO'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_av_R_equivalents  0.0095
_diffrn_reflns_number            8358
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.876
_diffrn_reflns_theta_max         28.263
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.993
_reflns_Friedel_coverage         0
_reflns_number_total             8358
_reflns_number_gt                7393
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     'dual - dual-space method e.g. SHELXD'
_atom_sites_solution_secondary   'dual - dual-space method e.g. SHELXD'
_atom_sites_solution_hydrogens   mixed

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0389P)²+0.3969P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8358
_refine_ls_number_parameters     540
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0295
_refine_ls_wR_factor_ref         0.0779
_refine_ls_wR_factor_gt          0.0754
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_restrained_S_all      0.983
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.003
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.055

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.57663(2) 0.23041(2) 0.56112(2) 0.03202(5) Uani 1 1 d . . . . .
P P 0.74234(4) 0.37150(4) 0.68108(4) 0.03354(10) Uani 1 1 d . . . . .
Cl1 Cl 0.01873(7) 0.12750(9) 0.91293(7) 0.0900(3) Uani 1 1 d . . . . .
Cl3 Cl 0.57469(7) 0.48924(8) 0.27993(8) 0.0846(2) Uani 1 1 d . . . . .
Cl2 Cl 0.44214(10) 0.26537(9) 0.09790(8) 0.0975(3) Uani 1 1 d . . . . .
O1 O 0.47877(12) 0.22994(12) 0.67752(11) 0.0400(3) Uani 1 1 d . . . . .
N2 N 0.42750(13) 0.10703(14) 0.46950(13) 0.0338(3) Uani 1 1 d . . . . .
N1 N 0.61982(14) 0.18691(15) 0.40793(14) 0.0382(3) Uani 1 1 d . . . . .
N3 N 0.33879(14) 0.08367(14) 0.52386(13) 0.0364(3) Uani 1 1 d . . . . .
C13 C 0.37542(16) 0.15275(16) 0.63022(16) 0.0353(4) Uani 1 1 d . . . . .
C32 C 0.75260(17) 0.39241(16) 0.82590(16) 0.0380(4) Uani 1 1 d . . . . .
C11 C 0.42299(16) 0.05226(16) 0.36401(15) 0.0340(4) Uani 1 1 d . . . . .
C23 C 0.75011(17) 0.52115(17) 0.68281(17) 0.0379(4) Uani 1 1 d . . . . .
C12 C 0.52693(17) 0.09459(17) 0.33083(16) 0.0369(4) Uani 1 1 d . . . . .
C10 C 0.3266(2) -0.04776(19) 0.27673(17) 0.0407(4) Uani 1 1 d . . . . .
C27 C 0.88221(17) 0.33711(17) 0.65109(16) 0.0371(4) Uani 1 1 d . . . . .
C14 C 0.29120(17) 0.14487(18) 0.70368(16) 0.0368(4) Uani 1 1 d . . . . .
C15 C 0.19643(18) 0.04496(19) 0.66881(18) 0.0414(4) Uani 1 1 d . . . . .
C33 C 0.6588(2) 0.4219(2) 0.87679(19) 0.0480(5) Uani 1 1 d . . . . .
C7 C 0.54746(18) 0.04755(19) 0.22531(17) 0.0402(4) Uani 1 1 d . . . . .
C4 C 0.70453(18) 0.19969(18) 0.34660(17) 0.0385(4) Uani 1 1 d . . . . .
C37 C 0.8499(2) 0.3761(2) 0.8859(2) 0.0537(5) Uani 1 1 d . . . . .
C28 C 0.8882(2) 0.21755(19) 0.60549(18) 0.0422(4) Uani 1 1 d . . . . .
C8 C 0.4568(2) -0.0547(2) 0.13378(18) 0.0506(5) Uani 1 1 d . . . . .
C16 C 0.1133(2) 0.0390(2) 0.7327(2) 0.0472(5) Uani 1 1 d . . . . .
C5 C 0.8167(2) 0.2800(2) 0.3794(2) 0.0479(5) Uani 1 1 d . . . . .
C9 C 0.3326(2) -0.0527(2) 0.16011(18) 0.0491(5) Uani 1 1 d . . . . .
C26 C 0.9834(2) 0.4264(2) 0.6706(2) 0.0535(6) Uani 1 1 d . . . . .
C3 C 0.66313(19) 0.1147(2) 0.23321(18) 0.0422(4) Uani 1 1 d . . . . .
C29 C 0.9933(2) 0.1890(2) 0.5794(2) 0.0523(5) Uani 1 1 d . . . . .
C34 C 0.6630(3) 0.4351(3) 0.9860(2) 0.0607(6) Uani 1 1 d . . . . .
C2 C 0.7345(2) 0.1114(3) 0.1548(2) 0.0552(6) Uani 1 1 d . . . . .
C24 C 0.8083(2) 0.62548(19) 0.7756(2) 0.0470(5) Uani 1 1 d . . . . .
C35 C 0.7598(3) 0.4182(3) 1.0439(2) 0.0685(7) Uani 1 1 d . . . . .
C22 C 0.6989(2) 0.5295(2) 0.5864(2) 0.0531(5) Uani 1 1 d . . . . .
C6 C 0.8847(2) 0.2724(3) 0.3005(2) 0.0591(6) Uani 1 1 d . . . . .
C36 C 0.8526(3) 0.3905(3) 0.9950(2) 0.0694(7) Uani 1 1 d . . . . .
C17 C 0.1253(2) 0.1347(2) 0.8327(2) 0.0521(5) Uani 1 1 d . . . . .
C30 C 1.0918(2) 0.2779(3) 0.5961(2) 0.0590(6) Uani 1 1 d . . . . .
C25 C 0.8162(2) 0.7374(2) 0.7710(3) 0.0585(6) Uani 1 1 d . . . . .
C20 C 0.7668(3) 0.7439(2) 0.6751(3) 0.0658(7) Uani 1 1 d . . . . .
C1 C 0.8446(2) 0.1906(3) 0.1896(2) 0.0627(7) Uani 1 1 d . . . . .
C31 C 1.0868(2) 0.3969(3) 0.6421(3) 0.0633(7) Uani 1 1 d . . . . .
C21 C 0.7081(3) 0.6419(3) 0.5836(3) 0.0695(8) Uani 1 1 d . . . . .
C18 C 0.2182(3) 0.2339(3) 0.8708(2) 0.0647(7) Uani 1 1 d . . . . .
C19 C 0.3026(2) 0.2389(2) 0.80640(19) 0.0549(6) Uani 1 1 d . . . . .
C38 C 0.5266(4) 0.3342(3) 0.2321(3) 0.1037(13) Uani 1 1 d . . . . .
H38A H 0.479857 0.315868 0.281658 0.124 Uiso 1 1 calc R U . . .
H38B H 0.595654 0.300627 0.234965 0.124 Uiso 1 1 calc R U . . .
H15 H 0.192(2) -0.017(2) 0.604(2) 0.044(6) Uiso 1 1 d . . . . .
H10A H 0.343(2) -0.116(2) 0.281(2) 0.049(6) Uiso 1 1 d . . . . .
H33 H 0.592(2) 0.432(2) 0.837(2) 0.052(7) Uiso 1 1 d . . . . .
H24 H 0.840(2) 0.620(2) 0.839(2) 0.050(7) Uiso 1 1 d . . . . .
H10 H 0.256(2) -0.035(2) 0.297(2) 0.048(6) Uiso 1 1 d . . . . .
H9A H 0.276(2) -0.124(3) 0.107(2) 0.067(8) Uiso 1 1 d . . . . .
H9B H 0.310(2) 0.020(2) 0.153(2) 0.056(7) Uiso 1 1 d . . . . .
H8B H 0.476(2) -0.132(2) 0.131(2) 0.068(8) Uiso 1 1 d . . . . .
H31 H 1.152(3) 0.461(3) 0.652(3) 0.084(10) Uiso 1 1 d . . . . .
H2 H 0.707(2) 0.053(2) 0.082(2) 0.046(6) Uiso 1 1 d . . . . .
H22 H 0.660(2) 0.462(3) 0.527(2) 0.067(8) Uiso 1 1 d . . . . .
H6 H 0.967(2) 0.330(2) 0.330(2) 0.063(8) Uiso 1 1 d . . . . .
H28 H 0.8237(19) 0.158(2) 0.5887(18) 0.037(5) Uiso 1 1 d . . . . .
H1 H 0.897(2) 0.182(2) 0.135(2) 0.061(7) Uiso 1 1 d . . . . .
H8A H 0.457(2) -0.047(2) 0.062(2) 0.051(6) Uiso 1 1 d . . . . .
H26 H 0.978(3) 0.510(3) 0.700(2) 0.077(9) Uiso 1 1 d . . . . .
H5 H 0.842(2) 0.337(2) 0.449(2) 0.054(7) Uiso 1 1 d . . . . .
H19 H 0.371(2) 0.306(3) 0.834(2) 0.066(8) Uiso 1 1 d . . . . .
H16 H 0.051(3) -0.028(3) 0.704(3) 0.084(10) Uiso 1 1 d . . . . .
H37 H 0.907(2) 0.353(2) 0.853(2) 0.050(7) Uiso 1 1 d . . . . .
H20 H 0.773(3) 0.821(3) 0.677(3) 0.084(9) Uiso 1 1 d . . . . .
H25 H 0.859(2) 0.802(3) 0.826(2) 0.062(8) Uiso 1 1 d . . . . .
H30 H 1.158(3) 0.256(2) 0.576(2) 0.067(8) Uiso 1 1 d . . . . .
H34 H 0.600(3) 0.455(3) 1.013(3) 0.075(9) Uiso 1 1 d . . . . .
H21 H 0.676(3) 0.644(3) 0.521(3) 0.086(10) Uiso 1 1 d . . . . .
H29 H 0.999(2) 0.109(2) 0.549(2) 0.057(7) Uiso 1 1 d . . . . .
H18 H 0.225(3) 0.295(3) 0.936(3) 0.085(10) Uiso 1 1 d . . . . .
H35 H 0.765(3) 0.430(3) 1.117(3) 0.101(11) Uiso 1 1 d . . . . .
H36 H 0.921(3) 0.379(3) 1.029(3) 0.098(11) Uiso 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 N2 1.9914(15) . ?
Pd1 O1 2.0326(13) . ?
Pd1 N1 2.0475(16) . ?
Pd1 P 2.2924(5) . ?
P C27 1.8096(19) . ?
P C32 1.822(2) . ?
P C23 1.8246(19) . ?
Cl1 C17 1.747(2) . ?
Cl3 C38 1.732(4) . ?
Cl2 C38 1.725(4) . ?
O1 C13 1.308(2) . ?
N2 C11 1.292(2) . ?
N2 N3 1.383(2) . ?
N1 C4 1.381(2) . ?
N1 C12 1.388(3) . ?
N3 C13 1.308(2) . ?
C13 C14 1.484(3) . ?
C32 C37 1.389(3) . ?
C32 C33 1.387(3) . ?
C11 C12 1.422(3) . ?
C11 C10 1.495(3) . ?
C23 C24 1.386(3) . ?
C23 C22 1.386(3) . ?
C12 C7 1.367(3) . ?
C10 C9 1.534(3) . ?
C10 H10A 0.92(2) . ?
C10 H10 0.92(2) . ?
C27 C26 1.389(3) . ?
C27 C28 1.386(3) . ?
C14 C15 1.387(3) . ?
C14 C19 1.388(3) . ?
C15 C16 1.375(3) . ?
C15 H15 0.90(2) . ?
C33 C34 1.386(3) . ?
C33 H33 0.94(2) . ?
C7 C3 1.423(3) . ?
C7 C8 1.496(3) . ?
C4 C5 1.401(3) . ?
C4 C3 1.429(3) . ?
C37 C36 1.383(4) . ?
C37 H37 0.87(2) . ?
C28 C29 1.383(3) . ?
C28 H28 0.89(2) . ?
C8 C9 1.534(3) . ?
C8 H8B 1.00(3) . ?
C8 H8A 0.99(2) . ?
C16 C17 1.373(3) . ?
C16 H16 0.92(3) . ?
C5 C6 1.376(3) . ?
C5 H5 0.90(3) . ?
C9 H9A 0.96(3) . ?
C9 H9B 1.01(3) . ?
C26 C31 1.376(3) . ?
C26 H26 0.98(3) . ?
C3 C2 1.404(3) . ?
C29 C30 1.374(4) . ?
C29 H29 0.93(3) . ?
C34 C35 1.374(4) . ?
C34 H34 0.89(3) . ?
C2 C1 1.374(4) . ?
C2 H2 0.93(2) . ?
C24 C25 1.393(3) . ?
C24 H24 0.91(2) . ?
C35 C36 1.358(4) . ?
C35 H35 0.91(4) . ?
C22 C21 1.388(3) . ?
C22 H22 0.90(3) . ?
C6 C1 1.392(4) . ?
C6 H6 1.02(3) . ?
C36 H36 0.93(3) . ?
C17 C18 1.364(4) . ?
C30 C31 1.378(4) . ?
C30 H30 0.90(3) . ?
C25 C20 1.363(4) . ?
C25 H25 0.86(3) . ?
C20 C21 1.364(4) . ?
C20 H20 0.94(3) . ?
C1 H1 0.99(3) . ?
C31 H31 0.96(3) . ?
C21 H21 0.88(3) . ?
C18 C19 1.390(3) . ?
C18 H18 0.89(3) . ?
C19 H19 0.96(3) . ?
C38 H38A 0.97 . ?
C38 H38B 0.97 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Pd1 O1 77.67(6) . . ?
N2 Pd1 N1 81.61(6) . . ?
O1 Pd1 N1 159.26(6) . . ?
N2 Pd1 P 174.60(4) . . ?
O1 Pd1 P 97.07(4) . . ?
N1 Pd1 P 103.67(5) . . ?
C27 P C32 103.82(9) . . ?
C27 P C23 105.48(9) . . ?
C32 P C23 105.18(9) . . ?
C27 P Pd1 114.37(7) . . ?
C32 P Pd1 113.99(6) . . ?
C23 P Pd1 113.02(7) . . ?
C13 O1 Pd1 110.28(11) . . ?
C11 N2 N3 125.12(15) . . ?
C11 N2 Pd1 117.07(12) . . ?
N3 N2 Pd1 117.77(11) . . ?
C4 N1 C12 104.07(16) . . ?
C4 N1 Pd1 148.19(14) . . ?
C12 N1 Pd1 107.31(11) . . ?
C13 N3 N2 108.35(15) . . ?
O1 C13 N3 125.92(17) . . ?
O1 C13 C14 116.97(16) . . ?
N3 C13 C14 117.09(16) . . ?
C37 C32 C33 118.9(2) . . ?
C37 C32 P 122.01(17) . . ?
C33 C32 P 119.01(16) . . ?
N2 C11 C12 113.06(17) . . ?
N2 C11 C10 128.93(17) . . ?
C12 C11 C10 117.99(17) . . ?
C24 C23 C22 119.45(19) . . ?
C24 C23 P 122.20(16) . . ?
C22 C23 P 118.32(16) . . ?
C7 C12 N1 114.36(17) . . ?
C7 C12 C11 124.78(18) . . ?
N1 C12 C11 120.81(17) . . ?
C11 C10 C9 111.23(17) . . ?
C11 C10 H10A 104.1(15) . . ?
C9 C10 H10A 109.4(15) . . ?
C11 C10 H10 106.0(15) . . ?
C9 C10 H10 113.7(15) . . ?
H10A C10 H10 112(2) . . ?
C26 C27 C28 118.84(19) . . ?
C26 C27 P 122.23(16) . . ?
C28 C27 P 118.93(15) . . ?
C15 C14 C19 118.64(19) . . ?
C15 C14 C13 120.38(18) . . ?
C19 C14 C13 120.93(18) . . ?
C16 C15 C14 121.3(2) . . ?
C16 C15 H15 120.5(15) . . ?
C14 C15 H15 118.1(15) . . ?
C34 C33 C32 120.1(2) . . ?
C34 C33 H33 119.6(15) . . ?
C32 C33 H33 120.2(15) . . ?
C12 C7 C3 104.67(18) . . ?
C12 C7 C8 120.53(19) . . ?
C3 C7 C8 134.78(19) . . ?
N1 C4 C5 130.2(2) . . ?
N1 C4 C3 110.10(17) . . ?
C5 C4 C3 119.74(19) . . ?
C36 C37 C32 119.9(2) . . ?
C36 C37 H37 120.5(16) . . ?
C32 C37 H37 119.5(16) . . ?
C29 C28 C27 120.0(2) . . ?
C29 C28 H28 119.1(14) . . ?
C27 C28 H28 120.8(14) . . ?
C7 C8 C9 109.45(18) . . ?
C7 C8 H8B 108.0(16) . . ?
C9 C8 H8B 108.4(16) . . ?
C7 C8 H8A 110.3(14) . . ?
C9 C8 H8A 108.8(14) . . ?
H8B C8 H8A 112(2) . . ?
C15 C16 C17 118.7(2) . . ?
C15 C16 H16 117(2) . . ?
C17 C16 H16 124(2) . . ?
C6 C5 C4 118.2(2) . . ?
C6 C5 H5 121.1(17) . . ?
C4 C5 H5 120.6(16) . . ?
C8 C9 C10 113.10(19) . . ?
C8 C9 H9A 109.7(16) . . ?
C10 C9 H9A 107.5(17) . . ?
C8 C9 H9B 108.1(14) . . ?
C10 C9 H9B 109.6(15) . . ?
H9A C9 H9B 109(2) . . ?
C31 C26 C27 120.7(2) . . ?
C31 C26 H26 120.7(17) . . ?
C27 C26 H26 118.4(17) . . ?
C2 C3 C7 133.0(2) . . ?
C2 C3 C4 120.2(2) . . ?
C7 C3 C4 106.80(17) . . ?
C30 C29 C28 120.7(2) . . ?
C30 C29 H29 118.3(16) . . ?
C28 C29 H29 121.0(16) . . ?
C35 C34 C33 120.1(3) . . ?
C35 C34 H34 125.3(19) . . ?
C33 C34 H34 115(2) . . ?
C1 C2 C3 118.7(2) . . ?
C1 C2 H2 122.5(15) . . ?
C3 C2 H2 118.7(15) . . ?
C23 C24 C25 119.9(2) . . ?
C23 C24 H24 119.4(16) . . ?
C25 C24 H24 120.6(16) . . ?
C36 C35 C34 120.2(3) . . ?
C36 C35 H35 119(2) . . ?
C34 C35 H35 121(2) . . ?
C21 C22 C23 119.6(2) . . ?
C21 C22 H22 120.9(18) . . ?
C23 C22 H22 119.5(18) . . ?
C5 C6 C1 122.4(2) . . ?
C5 C6 H6 114.5(16) . . ?
C1 C6 H6 123.1(15) . . ?
C35 C36 C37 120.7(3) . . ?
C35 C36 H36 125(2) . . ?
C37 C36 H36 115(2) . . ?
C18 C17 C16 121.8(2) . . ?
C18 C17 Cl1 119.60(19) . . ?
C16 C17 Cl1 118.60(19) . . ?
C29 C30 C31 119.7(2) . . ?
C29 C30 H30 118.4(18) . . ?
C31 C30 H30 121.9(18) . . ?
C20 C25 C24 119.8(2) . . ?
C20 C25 H25 120.1(18) . . ?
C24 C25 H25 119.7(19) . . ?
C25 C20 C21 120.8(2) . . ?
C25 C20 H20 116(2) . . ?
C21 C20 H20 123(2) . . ?
C2 C1 C6 120.7(2) . . ?
C2 C1 H1 117.4(16) . . ?
C6 C1 H1 121.7(16) . . ?
C30 C31 C26 120.0(2) . . ?
C30 C31 H31 122.4(19) . . ?
C26 C31 H31 117.5(19) . . ?
C20 C21 C22 120.3(3) . . ?
C20 C21 H21 122(2) . . ?
C22 C21 H21 117(2) . . ?
C17 C18 C19 119.2(2) . . ?
C17 C18 H18 121(2) . . ?
C19 C18 H18 120(2) . . ?
C18 C19 C14 120.3(2) . . ?
C18 C19 H19 120.2(17) . . ?
C14 C19 H19 119.5(17) . . ?
Cl3 C38 Cl2 113.78(18) . . ?
Cl3 C38 H38A 108.8 . . ?
Cl2 C38 H38A 108.8 . . ?
Cl3 C38 H38B 108.8 . . ?
Cl2 C38 H38B 108.8 . . ?
H38A C38 H38B 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
C11 N2 N3 C13 177.77(17) . . . . ?
Pd1 N2 N3 C13 0.12(19) . . . . ?
Pd1 O1 C13 N3 0.8(2) . . . . ?
Pd1 O1 C13 C14 -177.76(13) . . . . ?
N2 N3 C13 O1 -0.7(3) . . . . ?
N2 N3 C13 C14 177.93(15) . . . . ?
C27 P C32 C37 -2.8(2) . . . . ?
C23 P C32 C37 -113.40(19) . . . . ?
Pd1 P C32 C37 122.25(17) . . . . ?
C27 P C32 C33 179.19(16) . . . . ?
C23 P C32 C33 68.61(18) . . . . ?
Pd1 P C32 C33 -55.74(17) . . . . ?
N3 N2 C11 C12 -179.93(16) . . . . ?
Pd1 N2 C11 C12 -2.3(2) . . . . ?
N3 N2 C11 C10 -1.2(3) . . . . ?
Pd1 N2 C11 C10 176.46(16) . . . . ?
C27 P C23 C24 -82.08(19) . . . . ?
C32 P C23 C24 27.3(2) . . . . ?
Pd1 P C23 C24 152.26(16) . . . . ?
C27 P C23 C22 95.89(18) . . . . ?
C32 P C23 C22 -154.72(17) . . . . ?
Pd1 P C23 C22 -29.76(19) . . . . ?
C4 N1 C12 C7 0.5(2) . . . . ?
Pd1 N1 C12 C7 -174.22(14) . . . . ?
C4 N1 C12 C11 178.00(17) . . . . ?
Pd1 N1 C12 C11 3.3(2) . . . . ?
N2 C11 C12 C7 176.34(18) . . . . ?
C10 C11 C12 C7 -2.5(3) . . . . ?
N2 C11 C12 N1 -0.9(3) . . . . ?
C10 C11 C12 N1 -179.76(17) . . . . ?
N2 C11 C10 C9 157.7(2) . . . . ?
C12 C11 C10 C9 -23.6(3) . . . . ?
C32 P C27 C26 -88.5(2) . . . . ?
C23 P C27 C26 21.9(2) . . . . ?
Pd1 P C27 C26 146.67(18) . . . . ?
C32 P C27 C28 92.53(17) . . . . ?
C23 P C27 C28 -157.12(16) . . . . ?
Pd1 P C27 C28 -32.29(18) . . . . ?
O1 C13 C14 C15 -161.54(18) . . . . ?
N3 C13 C14 C15 19.7(3) . . . . ?
O1 C13 C14 C19 21.0(3) . . . . ?
N3 C13 C14 C19 -157.7(2) . . . . ?
C19 C14 C15 C16 1.4(3) . . . . ?
C13 C14 C15 C16 -176.10(19) . . . . ?
C37 C32 C33 C34 0.2(3) . . . . ?
P C32 C33 C34 178.25(19) . . . . ?
N1 C12 C7 C3 -0.3(2) . . . . ?
C11 C12 C7 C3 -177.69(18) . . . . ?
N1 C12 C7 C8 178.39(18) . . . . ?
C11 C12 C7 C8 1.0(3) . . . . ?
C12 N1 C4 C5 179.0(2) . . . . ?
Pd1 N1 C4 C5 -10.6(4) . . . . ?
C12 N1 C4 C3 -0.5(2) . . . . ?
Pd1 N1 C4 C3 169.92(19) . . . . ?
C33 C32 C37 C36 -0.6(4) . . . . ?
P C32 C37 C36 -178.6(2) . . . . ?
C26 C27 C28 C29 -0.5(3) . . . . ?
P C27 C28 C29 178.45(17) . . . . ?
C12 C7 C8 C9 26.2(3) . . . . ?
C3 C7 C8 C9 -155.6(2) . . . . ?
C14 C15 C16 C17 0.2(3) . . . . ?
N1 C4 C5 C6 179.3(2) . . . . ?
C3 C4 C5 C6 -1.2(3) . . . . ?
C7 C8 C9 C10 -52.2(3) . . . . ?
C11 C10 C9 C8 51.5(3) . . . . ?
C28 C27 C26 C31 2.0(4) . . . . ?
P C27 C26 C31 -177.0(2) . . . . ?
C12 C7 C3 C2 -179.2(2) . . . . ?
C8 C7 C3 C2 2.3(4) . . . . ?
C12 C7 C3 C4 0.0(2) . . . . ?
C8 C7 C3 C4 -178.4(2) . . . . ?
N1 C4 C3 C2 179.67(18) . . . . ?
C5 C4 C3 C2 0.1(3) . . . . ?
N1 C4 C3 C7 0.3(2) . . . . ?
C5 C4 C3 C7 -179.25(18) . . . . ?
C27 C28 C29 C30 -1.3(4) . . . . ?
C32 C33 C34 C35 -0.4(4) . . . . ?
C7 C3 C2 C1 179.6(2) . . . . ?
C4 C3 C2 C1 0.5(3) . . . . ?
C22 C23 C24 C25 -0.8(3) . . . . ?
P C23 C24 C25 177.13(18) . . . . ?
C33 C34 C35 C36 1.1(5) . . . . ?
C24 C23 C22 C21 0.9(4) . . . . ?
P C23 C22 C21 -177.1(2) . . . . ?
C4 C5 C6 C1 1.9(4) . . . . ?
C34 C35 C36 C37 -1.5(5) . . . . ?
C32 C37 C36 C35 1.3(5) . . . . ?
C15 C16 C17 C18 -1.2(4) . . . . ?
C15 C16 C17 Cl1 179.31(18) . . . . ?
C28 C29 C30 C31 1.7(4) . . . . ?
C23 C24 C25 C20 0.0(4) . . . . ?
C24 C25 C20 C21 0.8(4) . . . . ?
C3 C2 C1 C6 0.1(4) . . . . ?
C5 C6 C1 C2 -1.3(4) . . . . ?
C29 C30 C31 C26 -0.3(4) . . . . ?
C27 C26 C31 C30 -1.6(4) . . . . ?
C25 C20 C21 C22 -0.7(5) . . . . ?
C23 C22 C21 C20 -0.1(5) . . . . ?
C16 C17 C18 C19 0.6(4) . . . . ?
Cl1 C17 C18 C19 180.0(2) . . . . ?
C17 C18 C19 C14 1.1(4) . . . . ?
C15 C14 C19 C18 -2.1(4) . . . . ?
C13 C14 C19 C18 175.4(2) . . . . ?


# END of CIF
