# 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 2018

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

data_1b
_database_code_depnum_ccdc_archive 'CCDC 1580748'
_audit_update_record             
;
2017-10-18 deposited with the CCDC.
2018-02-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H19 Cl F6 N5 P Pd'
_chemical_formula_weight         604.21

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'
F F 0.0171 0.0103 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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                   10.8222(10)
_cell_length_b                   13.3189(12)
_cell_length_c                   16.9614(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.867(2)
_cell_angle_gamma                90.00
_cell_volume                     2421.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4273
_cell_measurement_theta_min      3.26
_cell_measurement_theta_max      25.01

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1200
_exptl_absorpt_coefficient_mu    1.005
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_T_max  0.740
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12130
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.90
_diffrn_reflns_theta_max         25.01
_reflns_number_total             4270
_reflns_number_gt                3315
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0792P)²+1.4090P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4270
_refine_ls_number_parameters     300
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0454
_refine_ls_wR_factor_ref         0.1386
_refine_ls_wR_factor_gt          0.1251
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.39928(3) 0.46037(3) 0.56720(2) 0.04711(17) Uani 1 1 d . . .
Cl1 Cl 0.22427(14) 0.47009(11) 0.47542(9) 0.0696(4) Uani 1 1 d . . .
C5 C 0.6032(5) 0.5446(4) 0.6734(3) 0.0582(13) Uani 1 1 d . . .
N1 N 0.5547(4) 0.4549(3) 0.6510(2) 0.0529(10) Uani 1 1 d . . .
N3 N 0.3846(4) 0.6945(3) 0.5586(3) 0.0620(11) Uani 1 1 d . . .
N4 N 0.3761(4) 0.3062(4) 0.5607(3) 0.0637(12) Uani 1 1 d . . .
N2 N 0.5340(4) 0.6243(3) 0.6358(2) 0.0582(10) Uani 1 1 d . . .
C9 C 0.2721(6) 0.7161(4) 0.5035(3) 0.0714(16) Uani 1 1 d . . .
H9A H 0.2470 0.6562 0.4729 0.086 Uiso 1 1 calc R . .
H9B H 0.2902 0.7680 0.4666 0.086 Uiso 1 1 calc R . .
C6 C 0.4307(5) 0.6048(4) 0.5823(3) 0.0525(12) Uani 1 1 d . . .
C7 C 0.5501(6) 0.7270(4) 0.6455(4) 0.0772(17) Uani 1 1 d . . .
H7 H 0.6132 0.7595 0.6786 0.093 Uiso 1 1 calc R . .
C1 C 0.6118(5) 0.3726(5) 0.6817(3) 0.0697(15) Uani 1 1 d . . .
H1 H 0.5794 0.3100 0.6659 0.084 Uiso 1 1 calc R . .
C15 C 0.1240(6) 0.6885(5) 0.6024(4) 0.0780(16) Uani 1 1 d . . .
H15 H 0.1619 0.6268 0.6146 0.094 Uiso 1 1 calc R . .
C4 C 0.7082(6) 0.5561(6) 0.7272(4) 0.0802(18) Uani 1 1 d . . .
H4 H 0.7393 0.6195 0.7418 0.096 Uiso 1 1 calc R . .
C10 C 0.1666(5) 0.7500(4) 0.5461(3) 0.0623(13) Uani 1 1 d . . .
C2 C 0.7182(7) 0.3783(6) 0.7366(4) 0.091(2) Uani 1 1 d . . .
H2 H 0.7569 0.3203 0.7583 0.109 Uiso 1 1 calc R . .
P1 P 0.33504(16) 0.54484(11) 0.82699(9) 0.0687(4) Uani 1 1 d . . .
C16 C 0.3504(5) 0.2253(5) 0.5553(3) 0.0613(13) Uani 1 1 d . . .
C17 C 0.3146(6) 0.1204(4) 0.5482(4) 0.0791(17) Uani 1 1 d . . .
H17A H 0.3823 0.0793 0.5723 0.119 Uiso 1 1 calc R . .
H17B H 0.2950 0.1031 0.4929 0.119 Uiso 1 1 calc R . .
H17C H 0.2428 0.1093 0.5746 0.119 Uiso 1 1 calc R . .
F1 F 0.4547(7) 0.4793(4) 0.8297(4) 0.163(2) Uani 1 1 d . . .
C11 C 0.1112(6) 0.8422(5) 0.5300(4) 0.0804(17) Uani 1 1 d . . .
H11 H 0.1396 0.8846 0.4927 0.096 Uiso 1 1 calc R . .
F3 F 0.2955(7) 0.5228(7) 0.7399(3) 0.213(4) Uani 1 1 d . . .
C14 C 0.0244(6) 0.7191(6) 0.6407(4) 0.091(2) Uani 1 1 d . . .
H14 H -0.0044 0.6776 0.6784 0.110 Uiso 1 1 calc R . .
C13 C -0.0306(6) 0.8095(6) 0.6231(4) 0.093(2) Uani 1 1 d . . .
H13 H -0.0983 0.8292 0.6477 0.111 Uiso 1 1 calc R . .
C3 C 0.7657(7) 0.4713(7) 0.7585(4) 0.096(2) Uani 1 1 d . . .
H3 H 0.8378 0.4764 0.7951 0.115 Uiso 1 1 calc R . .
C12 C 0.0135(7) 0.8716(6) 0.5692(5) 0.098(2) Uani 1 1 d . . .
H12 H -0.0228 0.9343 0.5587 0.117 Uiso 1 1 calc R . .
C8 C 0.4575(7) 0.7694(5) 0.5982(5) 0.0834(19) Uani 1 1 d . . .
H8 H 0.4436 0.8381 0.5923 0.100 Uiso 1 1 calc R . .
F2 F 0.4223(7) 0.6270(4) 0.8013(5) 0.195(3) Uani 1 1 d . . .
F4 F 0.3795(6) 0.5751(5) 0.9155(3) 0.170(2) Uani 1 1 d . . .
F5 F 0.2629(9) 0.4614(6) 0.8566(5) 0.243(5) Uani 1 1 d . . .
F6 F 0.2285(7) 0.6194(7) 0.8268(4) 0.220(4) Uani 1 1 d . . .
C18 C 0.0902(8) 0.3044(8) 0.6574(5) 0.121(3) Uani 1 1 d . . .
C19 C 0.0387(8) 0.3989(7) 0.6362(5) 0.122(3) Uani 1 1 d . . .
H19A H 0.1022 0.4494 0.6460 0.184 Uiso 1 1 calc R . .
H19B H -0.0270 0.4130 0.6673 0.184 Uiso 1 1 calc R . .
H19C H 0.0055 0.3988 0.5807 0.184 Uiso 1 1 calc R . .
N5 N 0.1374(12) 0.2331(9) 0.6768(7) 0.243(8) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C6 1.964(5) . ?
Pd1 N1 2.049(4) . ?
Pd1 N4 2.069(5) . ?
Pd1 Cl1 2.2847(15) . ?
C5 N1 1.339(6) . ?
C5 C4 1.364(9) . ?
C5 N2 1.402(7) . ?
N1 C1 1.329(7) . ?
N3 C6 1.336(7) . ?
N3 C8 1.386(8) . ?
N3 C9 1.459(8) . ?
N4 C16 1.114(7) . ?
N2 C6 1.364(7) . ?
N2 C7 1.386(7) . ?
C9 C10 1.503(7) . ?
C7 C8 1.322(10) . ?
C1 C2 1.380(9) . ?
C15 C10 1.384(8) . ?
C15 C14 1.394(8) . ?
C4 C3 1.363(10) . ?
C10 C11 1.377(7) . ?
C2 C3 1.373(10) . ?
P1 F5 1.485(5) . ?
P1 F3 1.509(5) . ?
P1 F6 1.521(6) . ?
P1 F2 1.547(6) . ?
P1 F1 1.557(6) . ?
P1 F4 1.565(5) . ?
C16 C17 1.450(8) . ?
C11 C12 1.381(9) . ?
C14 C13 1.358(10) . ?
C13 C12 1.366(10) . ?
C18 N5 1.107(11) . ?
C18 C19 1.403(11) . ?

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
C6 Pd1 N1 80.38(19) . . ?
C6 Pd1 N4 175.0(2) . . ?
N1 Pd1 N4 94.83(17) . . ?
C6 Pd1 Cl1 98.42(16) . . ?
N1 Pd1 Cl1 178.49(12) . . ?
N4 Pd1 Cl1 86.35(13) . . ?
N1 C5 C4 123.3(6) . . ?
N1 C5 N2 112.4(5) . . ?
C4 C5 N2 124.3(5) . . ?
C1 N1 C5 118.8(5) . . ?
C1 N1 Pd1 126.5(4) . . ?
C5 N1 Pd1 114.7(3) . . ?
C6 N3 C8 109.5(5) . . ?
C6 N3 C9 127.8(5) . . ?
C8 N3 C9 122.6(5) . . ?
C16 N4 Pd1 172.6(5) . . ?
C6 N2 C7 110.2(5) . . ?
C6 N2 C5 119.8(4) . . ?
C7 N2 C5 130.0(5) . . ?
N3 C9 C10 111.9(4) . . ?
N3 C6 N2 105.5(4) . . ?
N3 C6 Pd1 141.8(4) . . ?
N2 C6 Pd1 112.7(4) . . ?
C8 C7 N2 106.1(6) . . ?
N1 C1 C2 121.3(6) . . ?
C10 C15 C14 120.1(6) . . ?
C3 C4 C5 117.5(6) . . ?
C11 C10 C15 119.2(5) . . ?
C11 C10 C9 120.8(5) . . ?
C15 C10 C9 120.1(5) . . ?
C3 C2 C1 118.6(6) . . ?
F5 P1 F3 95.4(5) . . ?
F5 P1 F6 93.2(6) . . ?
F3 P1 F6 90.7(4) . . ?
F5 P1 F2 174.1(5) . . ?
F3 P1 F2 88.0(5) . . ?
F6 P1 F2 91.7(5) . . ?
F5 P1 F1 92.5(5) . . ?
F3 P1 F1 92.5(4) . . ?
F6 P1 F1 173.2(5) . . ?
F2 P1 F1 82.4(4) . . ?
F5 P1 F4 88.6(4) . . ?
F3 P1 F4 176.0(5) . . ?
F6 P1 F4 88.1(4) . . ?
F2 P1 F4 88.2(4) . . ?
F1 P1 F4 88.3(4) . . ?
N4 C16 C17 178.9(6) . . ?
C10 C11 C12 119.9(6) . . ?
C13 C14 C15 120.0(7) . . ?
C14 C13 C12 120.1(6) . . ?
C4 C3 C2 120.5(7) . . ?
C13 C12 C11 120.8(6) . . ?
C7 C8 N3 108.7(6) . . ?
N5 C18 C19 175.4(15) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.192

####################################################################### 
# 
# 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_2b
_database_code_depnum_ccdc_archive 'CCDC 1580749'
_audit_update_record             
;
2017-10-18 deposited with the CCDC.
2018-02-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H18 Cl F6 N4 P Pd'
_chemical_formula_weight         613.21

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'
F F 0.0171 0.0103 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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                   9.5629(5)
_cell_length_b                   26.8142(9)
_cell_length_c                   10.2793(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 116.742(6)
_cell_angle_gamma                90.00
_cell_volume                     2353.91(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4141
_cell_measurement_theta_min      2.458
_cell_measurement_theta_max      23.934

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1216
_exptl_absorpt_coefficient_mu    1.035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6311
_exptl_absorpt_correction_T_max  0.8520
_exptl_absorpt_process_details   sadbas

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14859
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.86
_diffrn_reflns_theta_max         25.01
_reflns_number_total             4141
_reflns_number_gt                3506
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0486P)²+3.9677P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4141
_refine_ls_number_parameters     308
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0435
_refine_ls_wR_factor_ref         0.1105
_refine_ls_wR_factor_gt          0.1034
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.065
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.30950(4) 0.025090(11) 0.91839(3) 0.03541(13) Uani 1 1 d . . .
Cl1 Cl 0.28527(16) 0.01748(5) 1.12873(13) 0.0553(3) Uani 1 1 d . . .
N3 N 0.3302(4) 0.03244(12) 0.7308(4) 0.0351(8) Uani 1 1 d . . .
N1 N 0.5213(4) 0.11439(13) 1.0786(4) 0.0380(8) Uani 1 1 d . . .
N2 N 0.4916(4) 0.09561(13) 0.8619(4) 0.0377(8) Uani 1 1 d . . .
C1 C 0.4515(5) 0.08273(15) 0.9695(4) 0.0351(9) Uani 1 1 d . . .
C9 C 0.4261(5) 0.06911(16) 0.7323(4) 0.0403(10) Uani 1 1 d . . .
N4 N 0.1595(5) -0.03563(15) 0.8474(4) 0.0500(10) Uani 1 1 d . . .
C8 C 0.6077(5) 0.14936(16) 1.0420(5) 0.0408(10) Uani 1 1 d . . .
C14 C 0.5130(6) 0.11634(17) 1.2162(4) 0.0445(11) Uani 1 1 d . . .
H14A H 0.6182 0.1188 1.2954 0.053 Uiso 1 1 calc R . .
H14B H 0.4668 0.0857 1.2290 0.053 Uiso 1 1 calc R . .
C21 C 0.0768(6) -0.06709(18) 0.8258(6) 0.0550(12) Uani 1 1 d . . .
C6 C 0.7700(6) 0.2171(2) 1.0594(7) 0.0632(14) Uani 1 1 d . . .
H6 H 0.8304 0.2444 1.1090 0.076 Uiso 1 1 calc R . .
C3 C 0.5898(5) 0.13780(16) 0.9054(5) 0.0421(10) Uani 1 1 d . . .
C7 C 0.6971(6) 0.18896(19) 1.1233(6) 0.0577(13) Uani 1 1 d . . .
H7 H 0.7074 0.1962 1.2157 0.069 Uiso 1 1 calc R . .
C13 C 0.2573(6) 0.00439(18) 0.6133(5) 0.0481(11) Uani 1 1 d . . .
H13 H 0.1902 -0.0207 0.6132 0.058 Uiso 1 1 calc R . .
C15 C 0.4171(5) 0.16023(16) 1.2233(5) 0.0402(10) Uani 1 1 d . . .
C20 C 0.2905(6) 0.1775(2) 1.1034(6) 0.0576(13) Uani 1 1 d . . .
H20 H 0.2620 0.1626 1.0132 0.069 Uiso 1 1 calc R . .
C16 C 0.4590(6) 0.1829(2) 1.3564(6) 0.0645(15) Uani 1 1 d . . .
H16 H 0.5467 0.1717 1.4382 0.077 Uiso 1 1 calc R . .
C10 C 0.4539(7) 0.0776(2) 0.6136(5) 0.0576(13) Uani 1 1 d . . .
H10 H 0.5219 0.1028 0.6156 0.069 Uiso 1 1 calc R . .
C5 C 0.7549(7) 0.2054(2) 0.9237(7) 0.0673(15) Uani 1 1 d . . .
H5 H 0.8066 0.2250 0.8844 0.081 Uiso 1 1 calc R . .
C12 C 0.2792(7) 0.0119(2) 0.4909(5) 0.0604(14) Uani 1 1 d . . .
H12 H 0.2264 -0.0077 0.4083 0.072 Uiso 1 1 calc R . .
C11 C 0.3791(7) 0.0482(2) 0.4926(6) 0.0670(15) Uani 1 1 d . . .
H11 H 0.3966 0.0532 0.4116 0.080 Uiso 1 1 calc R . .
C4 C 0.6663(6) 0.1658(2) 0.8433(6) 0.0592(13) Uani 1 1 d . . .
H4 H 0.6582 0.1582 0.7519 0.071 Uiso 1 1 calc R . .
C19 C 0.2043(7) 0.2170(3) 1.1154(8) 0.0781(18) Uani 1 1 d . . .
H19 H 0.1177 0.2286 1.0333 0.094 Uiso 1 1 calc R . .
C22 C -0.0313(8) -0.1080(2) 0.7997(9) 0.093(2) Uani 1 1 d . . .
H22A H -0.0112 -0.1234 0.8908 0.140 Uiso 1 1 calc R . .
H22B H -0.0178 -0.1321 0.7373 0.140 Uiso 1 1 calc R . .
H22C H -0.1368 -0.0956 0.7539 0.140 Uiso 1 1 calc R . .
C18 C 0.2459(9) 0.2392(2) 1.2479(9) 0.089(2) Uani 1 1 d . . .
H18 H 0.1885 0.2660 1.2557 0.106 Uiso 1 1 calc R . .
C17 C 0.3724(8) 0.2217(3) 1.3689(8) 0.089(2) Uani 1 1 d . . .
H17 H 0.3994 0.2360 1.4594 0.107 Uiso 1 1 calc R . .
P1 P 0.96263(17) 0.12762(6) 0.62057(18) 0.0682(4) Uani 1 1 d . . .
F1 F 1.1400(5) 0.13727(16) 0.6748(7) 0.141(2) Uani 1 1 d . . .
F2 F 0.9995(6) 0.0835(2) 0.7235(9) 0.210(4) Uani 1 1 d . . .
F4 F 0.7833(4) 0.11690(17) 0.5729(5) 0.1060(13) Uani 1 1 d . . .
F3 F 0.9623(7) 0.1670(2) 0.7324(6) 0.1418(19) Uani 1 1 d . . .
F6 F 0.9225(6) 0.1727(2) 0.5124(5) 0.1353(17) Uani 1 1 d . . .
F5 F 0.9552(8) 0.0929(2) 0.4991(9) 0.201(4) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C1 1.967(4) . ?
Pd1 N3 2.034(3) . ?
Pd1 N4 2.074(4) . ?
Pd1 Cl1 2.2851(12) . ?
N3 C13 1.324(6) . ?
N3 C9 1.340(6) . ?
N1 C1 1.323(5) . ?
N1 C8 1.409(5) . ?
N1 C14 1.453(5) . ?
N2 C1 1.368(5) . ?
N2 C9 1.386(5) . ?
N2 C3 1.408(5) . ?
C9 C10 1.380(6) . ?
N4 C21 1.108(6) . ?
C8 C3 1.371(6) . ?
C8 C7 1.384(6) . ?
C14 C15 1.514(6) . ?
C21 C22 1.448(7) . ?
C6 C5 1.373(8) . ?
C6 C7 1.377(7) . ?
C3 C4 1.388(6) . ?
C13 C12 1.380(7) . ?
C15 C20 1.362(6) . ?
C15 C16 1.381(6) . ?
C20 C19 1.383(8) . ?
C16 C17 1.372(8) . ?
C10 C11 1.370(7) . ?
C5 C4 1.377(7) . ?
C12 C11 1.360(8) . ?
C19 C18 1.371(9) . ?
C18 C17 1.370(9) . ?
P1 F2 1.520(5) . ?
P1 F5 1.533(5) . ?
P1 F1 1.550(4) . ?
P1 F3 1.563(5) . ?
P1 F6 1.570(5) . ?
P1 F4 1.584(4) . ?

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 N3 80.05(15) . . ?
C1 Pd1 N4 175.17(16) . . ?
N3 Pd1 N4 95.12(15) . . ?
C1 Pd1 Cl1 99.74(12) . . ?
N3 Pd1 Cl1 179.52(10) . . ?
N4 Pd1 Cl1 85.08(12) . . ?
C13 N3 C9 120.2(4) . . ?
C13 N3 Pd1 125.0(3) . . ?
C9 N3 Pd1 114.7(3) . . ?
C1 N1 C8 109.5(3) . . ?
C1 N1 C14 128.4(4) . . ?
C8 N1 C14 122.1(3) . . ?
C1 N2 C9 118.5(4) . . ?
C1 N2 C3 109.6(3) . . ?
C9 N2 C3 131.8(4) . . ?
N1 C1 N2 107.8(4) . . ?
N1 C1 Pd1 139.0(3) . . ?
N2 C1 Pd1 113.2(3) . . ?
N3 C9 C10 121.0(4) . . ?
N3 C9 N2 113.5(4) . . ?
C10 C9 N2 125.5(4) . . ?
C21 N4 Pd1 170.6(4) . . ?
C3 C8 C7 123.4(4) . . ?
C3 C8 N1 107.8(4) . . ?
C7 C8 N1 128.8(4) . . ?
N1 C14 C15 112.0(4) . . ?
N4 C21 C22 179.0(7) . . ?
C5 C6 C7 121.0(5) . . ?
C8 C3 C4 120.0(4) . . ?
C8 C3 N2 105.4(4) . . ?
C4 C3 N2 134.6(4) . . ?
C6 C7 C8 116.1(5) . . ?
N3 C13 C12 121.1(5) . . ?
C20 C15 C16 119.4(5) . . ?
C20 C15 C14 122.1(4) . . ?
C16 C15 C14 118.5(4) . . ?
C15 C20 C19 120.1(5) . . ?
C17 C16 C15 120.5(5) . . ?
C11 C10 C9 118.5(5) . . ?
C6 C5 C4 122.8(5) . . ?
C11 C12 C13 119.1(5) . . ?
C12 C11 C10 120.1(5) . . ?
C5 C4 C3 116.7(5) . . ?
C18 C19 C20 120.2(6) . . ?
C17 C18 C19 119.7(6) . . ?
C18 C17 C16 120.0(6) . . ?
F2 P1 F5 90.3(5) . . ?
F2 P1 F1 90.4(3) . . ?
F5 P1 F1 92.1(3) . . ?
F2 P1 F3 95.3(5) . . ?
F5 P1 F3 174.3(4) . . ?
F1 P1 F3 89.3(3) . . ?
F2 P1 F6 179.1(4) . . ?
F5 P1 F6 89.1(4) . . ?
F1 P1 F6 90.3(3) . . ?
F3 P1 F6 85.4(3) . . ?
F2 P1 F4 87.4(3) . . ?
F5 P1 F4 89.5(3) . . ?
F1 P1 F4 177.2(3) . . ?
F3 P1 F4 89.4(3) . . ?
F6 P1 F4 92.0(3) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.083

####################################################################### 
# 
# 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_3b
_database_code_depnum_ccdc_archive 'CCDC 1580750'
_audit_update_record             
;
2017-10-18 deposited with the CCDC.
2018-02-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H19 Cl F6 N5 P Pd'
_chemical_formula_weight         592.20

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'
F F 0.0171 0.0103 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   8.2397(11)
_cell_length_b                   13.5183(13)
_cell_length_c                   21.343(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.006(2)
_cell_angle_gamma                90.00
_cell_volume                     2341.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3307
_cell_measurement_theta_min      2.458
_cell_measurement_theta_max      23.934

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.37
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1176
_exptl_absorpt_coefficient_mu    1.038
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6639
_exptl_absorpt_correction_T_max  0.7001
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11213
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0513
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.79
_diffrn_reflns_theta_max         25.01
_reflns_number_total             4117
_reflns_number_gt                2775
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0374P)²+4.7314P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4117
_refine_ls_number_parameters     348
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0445
_refine_ls_wR_factor_ref         0.1147
_refine_ls_wR_factor_gt          0.0981
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.20629(5) 0.53727(3) 0.54692(2) 0.04619(16) Uani 1 1 d . . .
P1 P 0.4806(2) 0.46165(14) 0.22816(9) 0.0662(5) Uani 1 1 d . . .
Cl1 Cl 0.2112(2) 0.38540(12) 0.49570(9) 0.0689(5) Uani 1 1 d . . .
F1 F 0.597(2) 0.5456(11) 0.2555(7) 0.104(5) Uani 0.74(4) 1 d P A 1
F2 F 0.355(2) 0.3710(11) 0.2035(9) 0.113(5) Uani 0.74(4) 1 d P A 1
F3 F 0.399(2) 0.4661(8) 0.2918(6) 0.100(4) Uani 0.74(4) 1 d P A 1
F4 F 0.6011(13) 0.3778(8) 0.2617(8) 0.102(4) Uani 0.74(4) 1 d P A 1
F5 F 0.5484(19) 0.4539(13) 0.1659(6) 0.112(4) Uani 0.74(4) 1 d P A 1
F6 F 0.3482(14) 0.5364(11) 0.1968(10) 0.119(5) Uani 0.74(4) 1 d P A 1
F1' F 0.506(8) 0.447(2) 0.2983(13) 0.106(15) Uani 0.26(4) 1 d P A 2
F2' F 0.475(6) 0.500(3) 0.1546(12) 0.090(13) Uani 0.26(4) 1 d P A 2
F3' F 0.329(6) 0.409(4) 0.211(2) 0.096(13) Uani 0.26(4) 1 d P A 2
F4' F 0.597(5) 0.379(3) 0.221(3) 0.131(15) Uani 0.26(4) 1 d P A 2
F5' F 0.653(6) 0.534(3) 0.241(2) 0.100(14) Uani 0.26(4) 1 d P A 2
F6' F 0.387(6) 0.566(3) 0.231(2) 0.110(11) Uani 0.26(4) 1 d P A 2
N1 N 0.1047(6) 0.6478(4) 0.6444(2) 0.0513(12) Uani 1 1 d . . .
N2 N 0.2229(6) 0.7552(3) 0.5938(2) 0.0492(12) Uani 1 1 d . . .
N3 N 0.1063(5) 0.4840(3) 0.6203(2) 0.0510(12) Uani 1 1 d . . .
N4 N 0.3042(6) 0.5979(4) 0.4770(3) 0.0538(13) Uani 1 1 d . . .
C1 C 0.1870(6) 0.6591(4) 0.5946(3) 0.0426(13) Uani 1 1 d . . .
C2 C 0.1647(8) 0.8032(5) 0.6425(3) 0.0630(17) Uani 1 1 d . . .
H2 H 0.1762 0.8702 0.6522 0.076 Uiso 1 1 calc R . .
C3 C 0.0891(9) 0.7366(5) 0.6732(3) 0.0666(18) Uani 1 1 d . . .
H3 H 0.0361 0.7482 0.7076 0.080 Uiso 1 1 calc R . .
C4 C 0.0606(7) 0.5518(5) 0.6597(3) 0.0532(15) Uani 1 1 d . . .
N5 N -0.0146(7) 0.5288(5) 0.7105(3) 0.0721(16) Uani 1 1 d . . .
C6 C -0.0395(9) 0.4301(7) 0.7219(4) 0.088(3) Uani 1 1 d . . .
H6 H -0.0895 0.4112 0.7559 0.105 Uiso 1 1 calc R . .
C7 C 0.0093(9) 0.3606(6) 0.6832(4) 0.086(2) Uani 1 1 d . . .
H7 H -0.0049 0.2939 0.6913 0.103 Uiso 1 1 calc R . .
C8 C 0.0796(8) 0.3886(5) 0.6321(4) 0.0707(19) Uani 1 1 d . . .
H8 H 0.1093 0.3403 0.6051 0.085 Uiso 1 1 calc R . .
C9 C 0.3121(7) 0.8020(4) 0.5492(3) 0.0446(13) Uani 1 1 d . . .
C10 C 0.4830(7) 0.7972(4) 0.5608(3) 0.0495(14) Uani 1 1 d . . .
C11 C 0.5628(7) 0.8407(4) 0.5155(3) 0.0539(15) Uani 1 1 d . . .
H11 H 0.6773 0.8391 0.5218 0.065 Uiso 1 1 calc R . .
C12 C 0.4796(8) 0.8860(4) 0.4618(3) 0.0547(15) Uani 1 1 d . . .
C13 C 0.3085(8) 0.8908(4) 0.4539(3) 0.0561(15) Uani 1 1 d . . .
H13 H 0.2508 0.9234 0.4185 0.067 Uiso 1 1 calc R . .
C14 C 0.2225(7) 0.8490(4) 0.4968(3) 0.0491(14) Uani 1 1 d . . .
C15 C 0.5798(8) 0.7478(5) 0.6179(3) 0.0702(19) Uani 1 1 d . . .
H15A H 0.5844 0.6780 0.6102 0.105 Uiso 1 1 calc R . .
H15B H 0.5277 0.7595 0.6541 0.105 Uiso 1 1 calc R . .
H15C H 0.6896 0.7743 0.6260 0.105 Uiso 1 1 calc R . .
C16 C 0.5693(9) 0.9298(5) 0.4117(3) 0.072(2) Uani 1 1 d . . .
H16A H 0.6282 0.9880 0.4284 0.109 Uiso 1 1 calc R . .
H16B H 0.4907 0.9471 0.3746 0.109 Uiso 1 1 calc R . .
H16C H 0.6455 0.8821 0.4004 0.109 Uiso 1 1 calc R . .
C17 C 0.0373(7) 0.8544(5) 0.4869(3) 0.0722(19) Uani 1 1 d . . .
H17A H -0.0033 0.8854 0.4468 0.108 Uiso 1 1 calc R . .
H17B H 0.0043 0.8924 0.5206 0.108 Uiso 1 1 calc R . .
H17C H -0.0072 0.7888 0.4871 0.108 Uiso 1 1 calc R . .
C18 C 0.3611(8) 0.6239(5) 0.4366(3) 0.0572(16) Uani 1 1 d . . .
C19 C 0.4340(8) 0.6596(5) 0.3824(3) 0.073(2) Uani 1 1 d . . .
H19A H 0.3674 0.7121 0.3612 0.110 Uiso 1 1 calc R . .
H19B H 0.4386 0.6063 0.3531 0.110 Uiso 1 1 calc R . .
H19C H 0.5433 0.6838 0.3975 0.110 Uiso 1 1 calc R . .


_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 1.957(5) . ?
Pd1 N4 1.993(6) . ?
Pd1 N3 2.024(5) . ?
Pd1 Cl1 2.3297(16) . ?
P1 F3' 1.43(4) . ?
P1 F1' 1.49(3) . ?
P1 F4' 1.50(3) . ?
P1 F5 1.532(10) . ?
P1 F1 1.536(14) . ?
P1 F6 1.551(9) . ?
P1 F4 1.593(10) . ?
P1 F3 1.617(9) . ?
P1 F6' 1.62(3) . ?
P1 F2 1.630(15) . ?
P1 F2' 1.65(3) . ?
P1 F5' 1.71(4) . ?
N1 C1 1.364(7) . ?
N1 C3 1.365(8) . ?
N1 C4 1.400(7) . ?
N2 C1 1.333(7) . ?
N2 C2 1.381(7) . ?
N2 C9 1.445(7) . ?
N3 C8 1.339(8) . ?
N3 C4 1.342(8) . ?
N4 C18 1.107(7) . ?
C2 C3 1.330(9) . ?
C4 N5 1.376(7) . ?
N5 C6 1.377(10) . ?
C6 C7 1.358(11) . ?
C7 C8 1.374(10) . ?
C9 C14 1.384(8) . ?
C9 C10 1.388(8) . ?
C10 C11 1.392(8) . ?
C10 C15 1.492(8) . ?
C11 C12 1.373(8) . ?
C12 C13 1.392(8) . ?
C12 C16 1.522(8) . ?
C13 C14 1.373(8) . ?
C14 C17 1.506(8) . ?
C18 C19 1.475(9) . ?

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 N4 97.1(2) . . ?
C1 Pd1 N3 79.4(2) . . ?
N4 Pd1 N3 176.5(2) . . ?
C1 Pd1 Cl1 174.44(17) . . ?
N4 Pd1 Cl1 88.18(15) . . ?
N3 Pd1 Cl1 95.27(15) . . ?
F3' P1 F1' 99(2) . . ?
F3' P1 F4' 98(3) . . ?
F1' P1 F4' 91.3(15) . . ?
F3' P1 F5 100.1(18) . . ?
F1' P1 F5 149(2) . . ?
F4' P1 F5 62(2) . . ?
F3' P1 F1 158(2) . . ?
F1' P1 F1 75.0(13) . . ?
F4' P1 F1 102.6(15) . . ?
F5 P1 F1 94.7(8) . . ?
F3' P1 F6 72(2) . . ?
F1' P1 F6 119.0(19) . . ?
F4' P1 F6 149.1(19) . . ?
F5 P1 F6 90.3(6) . . ?
F1 P1 F6 91.7(8) . . ?
F3' P1 F4 102(2) . . ?
F1' P1 F4 59.2(18) . . ?
F4' P1 F4 32(2) . . ?
F5 P1 F4 92.8(6) . . ?
F1 P1 F4 93.1(7) . . ?
F6 P1 F4 174.1(7) . . ?
F3' P1 F3 76.4(17) . . ?
F1' P1 F3 34(2) . . ?
F4' P1 F3 119(2) . . ?
F5 P1 F3 176.5(7) . . ?
F1 P1 F3 88.7(6) . . ?
F6 P1 F3 88.6(6) . . ?
F4 P1 F3 88.1(5) . . ?
F3' P1 F6' 93(2) . . ?
F1' P1 F6' 93.6(16) . . ?
F4' P1 F6' 167(3) . . ?
F5 P1 F6' 109.8(12) . . ?
F1 P1 F6' 67.0(17) . . ?
F6 P1 F6' 30.9(12) . . ?
F4 P1 F6' 150.5(15) . . ?
F3 P1 F6' 70.6(12) . . ?
F3' P1 F2 21(2) . . ?
F1' P1 F2 101.5(14) . . ?
F4' P1 F2 77.9(15) . . ?
F5 P1 F2 88.6(8) . . ?
F1 P1 F2 176.5(8) . . ?
F6 P1 F2 89.5(7) . . ?
F4 P1 F2 85.5(7) . . ?
F3 P1 F2 88.1(7) . . ?
F6' P1 F2 113.0(17) . . ?
F3' P1 F2' 91.9(19) . . ?
F1' P1 F2' 167.3(16) . . ?
F4' P1 F2' 92.8(16) . . ?
F5 P1 F2' 31.5(14) . . ?
F1 P1 F2' 92.4(10) . . ?
F6 P1 F2' 58.9(16) . . ?
F4 P1 F2' 124.3(17) . . ?
F3 P1 F2' 147.5(16) . . ?
F6' P1 F2' 79.9(16) . . ?
F2 P1 F2' 91.1(10) . . ?
F3' P1 F5' 173(2) . . ?
F1' P1 F5' 86.8(17) . . ?
F4' P1 F5' 85(2) . . ?
F5 P1 F5' 76.1(19) . . ?
F1 P1 F5' 21.0(19) . . ?
F6 P1 F5' 101.4(13) . . ?
F4 P1 F5' 84.3(14) . . ?
F3 P1 F5' 107.4(17) . . ?
F6' P1 F5' 83.0(17) . . ?
F2 P1 F5' 161.2(19) . . ?
F2' P1 F5' 81.7(14) . . ?
C1 N1 C3 110.5(5) . . ?
C1 N1 C4 118.0(5) . . ?
C3 N1 C4 131.4(6) . . ?
C1 N2 C2 109.9(5) . . ?
C1 N2 C9 125.1(5) . . ?
C2 N2 C9 125.0(5) . . ?
C8 N3 C4 117.9(6) . . ?
C8 N3 Pd1 126.2(5) . . ?
C4 N3 Pd1 115.9(4) . . ?
C18 N4 Pd1 174.3(5) . . ?
N2 C1 N1 105.2(5) . . ?
N2 C1 Pd1 140.8(4) . . ?
N1 C1 Pd1 114.0(4) . . ?
C3 C2 N2 107.9(6) . . ?
C2 C3 N1 106.5(6) . . ?
N3 C4 N5 123.6(6) . . ?
N3 C4 N1 112.0(5) . . ?
N5 C4 N1 124.3(6) . . ?
C4 N5 C6 117.4(7) . . ?
C7 C6 N5 119.6(7) . . ?
C6 C7 C8 120.2(7) . . ?
N3 C8 C7 121.3(7) . . ?
C14 C9 C10 123.2(5) . . ?
C14 C9 N2 118.2(5) . . ?
C10 C9 N2 118.6(5) . . ?
C9 C10 C11 116.3(5) . . ?
C9 C10 C15 123.2(5) . . ?
C11 C10 C15 120.5(6) . . ?
C12 C11 C10 122.8(6) . . ?
C11 C12 C13 118.1(6) . . ?
C11 C12 C16 121.8(6) . . ?
C13 C12 C16 120.1(6) . . ?
C14 C13 C12 121.9(6) . . ?
C13 C14 C9 117.6(5) . . ?
C13 C14 C17 121.0(6) . . ?
C9 C14 C17 121.4(5) . . ?
N4 C18 C19 179.0(8) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.511
_refine_diff_density_min         -1.029
_refine_diff_density_rms         0.086
