# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_2c
_database_code_depnum_ccdc_archive 'CCDC 1435102'
_audit_update_record             
;
2015-11-04 deposited with the CCDC.
2016-02-22 downloaded from the CCDC.
;
_audit_creation_date             2015-11-03
_audit_creation_method           'by CrystalStructure 4.1'

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C50 H54 B Cl4 F4 N5 Pd'
_chemical_formula_moiety         'C49 H53 Cl N5 Pd, B F4, C H Cl3'
_chemical_formula_weight         1060.03
_chemical_melting_point          ?
_chemical_absolute_configuration ad

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
_space_group_IT_number           4
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   11.609(4)
_cell_length_b                   10.843(3)
_cell_length_c                   20.674(7)
_cell_angle_alpha                90.0000
_cell_angle_beta                 91.013(8)
_cell_angle_gamma                90.0000
_cell_volume                     2602.0(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5662
_cell_measurement_theta_min      2.00
_cell_measurement_theta_max      25.40
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1088.00
_exptl_absorpt_coefficient_mu    0.614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.544
_exptl_absorpt_correction_T_max  0.982

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 11.628
_diffrn_reflns_number            9371
_diffrn_reflns_av_R_equivalents  0.1357
_diffrn_reflns_theta_max         25.444
_diffrn_reflns_theta_min         1.754
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             9371
_reflns_number_gt                6271
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1598
_refine_ls_R_factor_gt           0.1213
_refine_ls_wR_factor_ref         0.3253
_refine_ls_wR_factor_gt          0.3075
_refine_ls_number_restraints     535
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         9371
_refine_ls_number_parameters     599
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1429P)²+14.7136P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         3.29
_refine_diff_density_min         -2.01
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 1791 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.12(4)

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pd Pd -0.9988 1.0072
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.70550(13) 0.65197(13) 0.30599(7) 0.0377(5) Uani 1 1 d . U . . .
Cl1 Cl 0.6858(5) 0.6497(8) 0.4146(2) 0.0527(13) Uani 1 1 d . U . . .
Cl81 Cl 0.9035(11) 0.0576(9) 0.0150(5) 0.099(3) Uani 1 1 d . U . . .
Cl82 Cl 0.9347(13) 0.3121(10) 0.0390(8) 0.134(5) Uani 1 1 d . U . . .
Cl83 Cl 0.7518(11) 0.1771(18) 0.1016(7) 0.149(5) Uani 1 1 d . U . . .
F71 F 0.1811(15) 0.0171(17) 0.2424(10) 0.077(5) Uani 1 1 d . U . . .
F72 F 0.2939(13) 0.151(3) 0.1929(7) 0.080(4) Uani 1 1 d . U . . .
F73 F 0.167(2) 0.214(2) 0.2652(10) 0.106(6) Uani 1 1 d . U . . .
F74 F 0.1033(13) 0.144(2) 0.1682(8) 0.084(4) Uani 1 1 d . U . . .
N2 N 0.9041(16) 0.8309(17) 0.3012(9) 0.041(4) Uani 1 1 d . U . . .
N5 N 0.7588(18) 0.9223(16) 0.3376(9) 0.037(4) Uani 1 1 d . U . . .
N32 N 0.5119(18) 0.4738(18) 0.2736(12) 0.051(5) Uani 1 1 d . U . . .
N35 N 0.6436(17) 0.3798(17) 0.3261(10) 0.041(4) Uani 1 1 d . U . . .
N61 N 0.7163(15) 0.664(2) 0.2118(8) 0.041(4) Uani 1 1 d . U . . .
C1 C 0.796(2) 0.8115(19) 0.3130(10) 0.035(4) Uani 1 1 d . U . . .
C3 C 0.943(2) 0.955(2) 0.3129(12) 0.045(5) Uani 1 1 d . U . . .
H3 H 1.0169 0.9892 0.3069 0.054 Uiso 1 1 calc R U . . .
C4 C 0.848(3) 1.008(2) 0.3342(17) 0.063(8) Uani 1 1 d . U . . .
H4 H 0.8418 1.0930 0.3456 0.076 Uiso 1 1 calc R U . . .
C6 C 0.976(2) 0.742(2) 0.2672(12) 0.044(4) Uani 1 1 d . U . . .
C7 C 1.0280(15) 0.641(3) 0.3008(11) 0.043(4) Uani 1 1 d . U . . .
C8 C 1.0875(19) 0.559(2) 0.2682(12) 0.042(4) Uani 1 1 d . U . . .
H8 H 1.1257 0.4946 0.2912 0.050 Uiso 1 1 calc R U . . .
C9 C 1.096(2) 0.564(2) 0.2008(13) 0.048(5) Uani 1 1 d . U . . .
C10 C 1.0500(19) 0.663(3) 0.1677(11) 0.050(5) Uani 1 1 d . U . . .
H10 H 1.0597 0.6701 0.1223 0.059 Uiso 1 1 calc R U . . .
C11 C 0.988(2) 0.754(2) 0.2017(13) 0.047(5) Uani 1 1 d . U . . .
C12 C 1.019(2) 0.630(2) 0.3752(12) 0.048(6) Uani 1 1 d . U . . .
H12A H 1.0707 0.5650 0.3911 0.057 Uiso 1 1 calc R U . . .
H12B H 0.9393 0.6093 0.3863 0.057 Uiso 1 1 calc R U . . .
H12C H 1.0403 0.7087 0.3952 0.057 Uiso 1 1 calc R U . . .
C13 C 1.162(3) 0.462(3) 0.1673(14) 0.061(7) Uani 1 1 d . U . . .
H13A H 1.1135 0.3884 0.1643 0.074 Uiso 1 1 calc R U . . .
H13B H 1.2323 0.4436 0.1921 0.074 Uiso 1 1 calc R U . . .
H13C H 1.1818 0.4896 0.1237 0.074 Uiso 1 1 calc R U . . .
C14 C 0.942(3) 0.867(3) 0.1649(14) 0.060(7) Uani 1 1 d . U . . .
H14A H 0.9886 0.9392 0.1763 0.072 Uiso 1 1 calc R U . . .
H14B H 0.8616 0.8817 0.1766 0.072 Uiso 1 1 calc R U . . .
H14C H 0.9460 0.8520 0.1182 0.072 Uiso 1 1 calc R U . . .
C15 C 0.642(2) 0.955(2) 0.3536(12) 0.040(4) Uani 1 1 d . U . . .
C16 C 0.561(2) 0.963(2) 0.3057(13) 0.039(4) Uani 1 1 d . U . . .
C17 C 0.452(2) 0.9985(19) 0.3220(12) 0.041(4) Uani 1 1 d . U . . .
H17 H 0.3940 1.0013 0.2891 0.049 Uiso 1 1 calc R U . . .
C18 C 0.424(2) 1.030(2) 0.3833(13) 0.052(5) Uani 1 1 d . U . . .
C19 C 0.506(2) 1.014(2) 0.4302(13) 0.046(5) Uani 1 1 d . U . . .
H19 H 0.4852 1.0276 0.4738 0.055 Uiso 1 1 calc R U . . .
C20 C 0.612(2) 0.9801(19) 0.4187(12) 0.043(4) Uani 1 1 d . U . . .
C21 C 0.587(3) 0.947(3) 0.2367(13) 0.058(6) Uani 1 1 d . U . . .
H21A H 0.6026 0.8598 0.2280 0.069 Uiso 1 1 calc R U . . .
H21B H 0.6556 0.9960 0.2262 0.069 Uiso 1 1 calc R U . . .
H21C H 0.5217 0.9748 0.2101 0.069 Uiso 1 1 calc R U . . .
C22 C 0.301(3) 1.067(4) 0.4010(16) 0.081(9) Uani 1 1 d . U . . .
H22A H 0.2480 1.0476 0.3650 0.097 Uiso 1 1 calc R U . . .
H22B H 0.2986 1.1563 0.4095 0.097 Uiso 1 1 calc R U . . .
H22C H 0.2775 1.0226 0.4398 0.097 Uiso 1 1 calc R U . . .
C23 C 0.705(2) 0.969(2) 0.4733(12) 0.049(6) Uani 1 1 d . U . . .
H23A H 0.6705 0.9918 0.5147 0.059 Uiso 1 1 calc R U . . .
H23B H 0.7688 1.0254 0.4643 0.059 Uiso 1 1 calc R U . . .
H23C H 0.7333 0.8845 0.4755 0.059 Uiso 1 1 calc R U . . .
C31 C 0.613(2) 0.4895(19) 0.3014(12) 0.039(4) Uani 1 1 d . U . . .
C33 C 0.475(2) 0.356(2) 0.2786(14) 0.051(6) Uani 1 1 d . U . . .
H33 H 0.4063 0.3219 0.2609 0.062 Uiso 1 1 calc R U . . .
C34 C 0.557(2) 0.297(2) 0.3138(14) 0.048(6) Uani 1 1 d . U . . .
H34 H 0.5544 0.2135 0.3276 0.058 Uiso 1 1 calc R U . . .
C36 C 0.456(2) 0.564(2) 0.2306(14) 0.051(5) Uani 1 1 d . U . . .
C37 C 0.3918(18) 0.656(3) 0.2602(11) 0.051(4) Uani 1 1 d . U . . .
C38 C 0.340(3) 0.747(3) 0.2189(15) 0.062(6) Uani 1 1 d . U . . .
H38 H 0.2956 0.8117 0.2367 0.074 Uiso 1 1 calc R U . . .
C39 C 0.355(3) 0.740(3) 0.1521(16) 0.065(6) Uani 1 1 d . U . . .
C40 C 0.419(2) 0.645(4) 0.1267(12) 0.060(5) Uani 1 1 d . U . . .
H40 H 0.4303 0.6425 0.0813 0.072 Uiso 1 1 calc R U . . .
C41 C 0.468(2) 0.554(3) 0.1648(14) 0.054(5) Uani 1 1 d . U . . .
C42 C 0.371(2) 0.670(3) 0.3274(13) 0.063(7) Uani 1 1 d . U . . .
H42A H 0.4071 0.6008 0.3510 0.076 Uiso 1 1 calc R U . . .
H42B H 0.2883 0.6699 0.3348 0.076 Uiso 1 1 calc R U . . .
H42C H 0.4049 0.7475 0.3429 0.076 Uiso 1 1 calc R U . . .
C43 C 0.307(3) 0.846(3) 0.1032(17) 0.082(9) Uani 1 1 d . U . . .
H43A H 0.2585 0.8077 0.0694 0.098 Uiso 1 1 calc R U . . .
H43B H 0.3720 0.8880 0.0832 0.098 Uiso 1 1 calc R U . . .
H43C H 0.2613 0.9056 0.1273 0.098 Uiso 1 1 calc R U . . .
C44 C 0.531(3) 0.446(3) 0.1344(17) 0.074(8) Uani 1 1 d . U . . .
H44A H 0.4773 0.3763 0.1291 0.088 Uiso 1 1 calc R U . . .
H44B H 0.5956 0.4209 0.1625 0.088 Uiso 1 1 calc R U . . .
H44C H 0.5597 0.4700 0.0920 0.088 Uiso 1 1 calc R U . . .
C45 C 0.751(2) 0.3512(19) 0.3594(13) 0.042(4) Uani 1 1 d . U . . .
C46 C 0.749(2) 0.3267(18) 0.4256(13) 0.045(4) Uani 1 1 d . U . . .
C47 C 0.851(2) 0.296(2) 0.4552(13) 0.047(5) Uani 1 1 d . U . . .
H47 H 0.8496 0.2830 0.5006 0.056 Uiso 1 1 calc R U . . .
C48 C 0.954(2) 0.283(2) 0.4260(13) 0.048(5) Uani 1 1 d . U . . .
C49 C 0.951(2) 0.305(2) 0.3561(13) 0.046(5) Uani 1 1 d . U . . .
H49 H 1.0185 0.2963 0.3314 0.055 Uiso 1 1 calc R U . . .
C50 C 0.850(2) 0.338(2) 0.3273(13) 0.043(4) Uani 1 1 d . U . . .
C51 C 0.642(3) 0.336(3) 0.4643(15) 0.059(7) Uani 1 1 d . U . . .
H51A H 0.6147 0.4215 0.4641 0.071 Uiso 1 1 calc R U . . .
H51B H 0.6588 0.3102 0.5089 0.071 Uiso 1 1 calc R U . . .
H51C H 0.5825 0.2823 0.4454 0.071 Uiso 1 1 calc R U . . .
C52 C 1.061(2) 0.249(3) 0.4560(15) 0.063(7) Uani 1 1 d . U . . .
H52A H 1.0629 0.1604 0.4640 0.075 Uiso 1 1 calc R U . . .
H52B H 1.0705 0.2936 0.4971 0.075 Uiso 1 1 calc R U . . .
H52C H 1.1246 0.2717 0.4274 0.075 Uiso 1 1 calc R U . . .
C53 C 0.847(2) 0.353(3) 0.2518(13) 0.059(6) Uani 1 1 d . U . . .
H53A H 0.8461 0.4414 0.2410 0.070 Uiso 1 1 calc R U . . .
H53B H 0.7770 0.3142 0.2340 0.070 Uiso 1 1 calc R U . . .
H53C H 0.9148 0.3144 0.2334 0.070 Uiso 1 1 calc R U . . .
C61 C 0.723(2) 0.672(2) 0.1587(11) 0.050(6) Uani 1 1 d . U . . .
C62 C 0.726(2) 0.685(2) 0.0845(10) 0.046(5) Uani 1 1 d . U . . .
C63 C 0.779(3) 0.613(3) 0.0457(12) 0.070(8) Uani 1 1 d . U . . .
H63 H 0.8281 0.5491 0.0612 0.084 Uiso 1 1 calc R U . . .
C64 C 0.761(3) 0.634(3) -0.0201(11) 0.079(9) Uani 1 1 d . U . . .
H64 H 0.7820 0.5721 -0.0503 0.095 Uiso 1 1 calc R U . . .
C65 C 0.711(3) 0.745(3) -0.0426(15) 0.083(9) Uani 1 1 d . U . . .
H65 H 0.7124 0.7627 -0.0876 0.099 Uiso 1 1 calc R U . . .
C66 C 0.665(3) 0.824(3) -0.0049(14) 0.082(9) Uani 1 1 d . U . . .
H66 H 0.6302 0.8973 -0.0215 0.099 Uiso 1 1 calc R U . . .
C67 C 0.666(3) 0.797(3) 0.0639(15) 0.082(9) Uani 1 1 d . U . . .
H67 H 0.6301 0.8501 0.0941 0.098 Uiso 1 1 calc R U . . .
C81 C 0.891(3) 0.173(3) 0.0724(16) 0.081(7) Uani 1 1 d . U . . .
H81 H 0.9450 0.1527 0.1093 0.098 Uiso 1 1 calc R U . . .
B71 B 0.182(3) 0.132(3) 0.2156(16) 0.067(5) Uani 1 1 d . U . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b32'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b32'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# 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 N61 1.958(16) . ?
Pd1 C1 2.03(2) . ?
Pd1 C31 2.06(2) . ?
Pd1 Cl1 2.261(5) . ?
Cl81 C81 1.73(3) . ?
Cl82 C81 1.74(4) . ?
Cl83 C81 1.74(4) . ?
F71 B71 1.36(4) . ?
F72 B71 1.41(4) . ?
F73 B71 1.37(4) . ?
F74 B71 1.33(4) . ?
N2 C1 1.30(3) . ?
N2 C3 1.43(3) . ?
N2 C6 1.46(3) . ?
N5 C1 1.38(3) . ?
N5 C4 1.40(3) . ?
N5 C15 1.44(3) . ?
N32 C31 1.31(3) . ?
N32 C33 1.35(3) . ?
N32 C36 1.46(3) . ?
N35 C31 1.34(3) . ?
N35 C34 1.37(3) . ?
N35 C45 1.45(3) . ?
N61 C61 1.10(3) . ?
C3 C4 1.33(4) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C6 C11 1.37(4) . ?
C6 C7 1.43(4) . ?
C7 C8 1.32(4) . ?
C7 C12 1.55(3) . ?
C8 C9 1.40(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.38(4) . ?
C9 C13 1.51(4) . ?
C10 C11 1.41(4) . ?
C10 H10 0.9500 . ?
C11 C14 1.54(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.36(4) . ?
C15 C20 1.42(4) . ?
C16 C17 1.37(4) . ?
C16 C21 1.48(4) . ?
C17 C18 1.36(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.36(4) . ?
C18 C22 1.53(4) . ?
C19 C20 1.31(3) . ?
C19 H19 0.9500 . ?
C20 C23 1.55(4) . ?
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 . ?
C33 C34 1.34(4) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C36 C41 1.37(4) . ?
C36 C37 1.40(4) . ?
C37 C42 1.42(3) . ?
C37 C38 1.43(4) . ?
C38 C39 1.40(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.38(5) . ?
C39 C43 1.62(4) . ?
C40 C41 1.38(4) . ?
C40 H40 0.9500 . ?
C41 C44 1.53(4) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C50 1.35(4) . ?
C45 C46 1.39(4) . ?
C46 C47 1.36(4) . ?
C46 C51 1.49(4) . ?
C47 C48 1.36(4) . ?
C47 H47 0.9500 . ?
C48 C52 1.43(4) . ?
C48 C49 1.47(4) . ?
C49 C50 1.35(4) . ?
C49 H49 0.9500 . ?
C50 C53 1.57(4) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C61 C62 1.54(3) . ?
C62 C63 1.29(3) . ?
C62 C67 1.46(4) . ?
C63 C64 1.39(4) . ?
C63 H63 0.9500 . ?
C64 C65 1.42(5) . ?
C64 H64 0.9500 . ?
C65 C66 1.28(5) . ?
C65 H65 0.9500 . ?
C66 C67 1.45(4) . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
C81 H81 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N61 Pd1 C1 88.4(9) . . ?
N61 Pd1 C31 93.1(9) . . ?
C1 Pd1 C31 178.5(10) . . ?
N61 Pd1 Cl1 176.1(7) . . ?
C1 Pd1 Cl1 90.0(6) . . ?
C31 Pd1 Cl1 88.6(7) . . ?
C1 N2 C3 114.8(19) . . ?
C1 N2 C6 122.9(19) . . ?
C3 N2 C6 121(2) . . ?
C1 N5 C4 109(2) . . ?
C1 N5 C15 127.0(19) . . ?
C4 N5 C15 123(2) . . ?
C31 N32 C33 112(2) . . ?
C31 N32 C36 124.5(19) . . ?
C33 N32 C36 123(2) . . ?
C31 N35 C34 109(2) . . ?
C31 N35 C45 126.1(19) . . ?
C34 N35 C45 124.9(19) . . ?
C61 N61 Pd1 179(2) . . ?
N2 C1 N5 103.8(18) . . ?
N2 C1 Pd1 128.7(16) . . ?
N5 C1 Pd1 127.3(16) . . ?
C4 C3 N2 102(2) . . ?
C4 C3 H3 129.0 . . ?
N2 C3 H3 129.0 . . ?
C3 C4 N5 110(2) . . ?
C3 C4 H4 125.0 . . ?
N5 C4 H4 125.0 . . ?
C11 C6 C7 120(2) . . ?
C11 C6 N2 119(2) . . ?
C7 C6 N2 121(2) . . ?
C8 C7 C6 119(2) . . ?
C8 C7 C12 120(2) . . ?
C6 C7 C12 120(2) . . ?
C7 C8 C9 122(2) . . ?
C7 C8 H8 118.8 . . ?
C9 C8 H8 118.8 . . ?
C10 C9 C8 119(2) . . ?
C10 C9 C13 122(2) . . ?
C8 C9 C13 119(2) . . ?
C9 C10 C11 120(2) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C6 C11 C10 119(2) . . ?
C6 C11 C14 122(2) . . ?
C10 C11 C14 119(2) . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 120(2) . . ?
C16 C15 N5 119(2) . . ?
C20 C15 N5 121(2) . . ?
C15 C16 C17 118(2) . . ?
C15 C16 C21 123(3) . . ?
C17 C16 C21 119(2) . . ?
C18 C17 C16 123(2) . . ?
C18 C17 H17 118.7 . . ?
C16 C17 H17 118.7 . . ?
C17 C18 C19 117(2) . . ?
C17 C18 C22 122(3) . . ?
C19 C18 C22 121(3) . . ?
C20 C19 C18 124(3) . . ?
C20 C19 H19 118.0 . . ?
C18 C19 H19 118.0 . . ?
C19 C20 C15 118(2) . . ?
C19 C20 C23 122(2) . . ?
C15 C20 C23 120(2) . . ?
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 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N32 C31 N35 106.1(19) . . ?
N32 C31 Pd1 126.2(16) . . ?
N35 C31 Pd1 127.6(18) . . ?
C34 C33 N32 106(2) . . ?
C34 C33 H33 127.1 . . ?
N32 C33 H33 127.1 . . ?
C33 C34 N35 107(2) . . ?
C33 C34 H34 126.4 . . ?
N35 C34 H34 126.4 . . ?
C41 C36 C37 123(2) . . ?
C41 C36 N32 120(2) . . ?
C37 C36 N32 116(2) . . ?
C36 C37 C42 127(3) . . ?
C36 C37 C38 117(2) . . ?
C42 C37 C38 116(3) . . ?
C39 C38 C37 120(3) . . ?
C39 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C40 C39 C38 120(3) . . ?
C40 C39 C43 118(3) . . ?
C38 C39 C43 122(3) . . ?
C41 C40 C39 122(3) . . ?
C41 C40 H40 118.9 . . ?
C39 C40 H40 118.9 . . ?
C36 C41 C40 118(3) . . ?
C36 C41 C44 121(3) . . ?
C40 C41 C44 121(3) . . ?
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 . . ?
C39 C43 H43A 109.5 . . ?
C39 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C39 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C50 C45 C46 120(2) . . ?
C50 C45 N35 122(2) . . ?
C46 C45 N35 118(2) . . ?
C47 C46 C45 117(2) . . ?
C47 C46 C51 120(2) . . ?
C45 C46 C51 123(2) . . ?
C48 C47 C46 126(3) . . ?
C48 C47 H47 116.8 . . ?
C46 C47 H47 116.8 . . ?
C47 C48 C52 127(3) . . ?
C47 C48 C49 114(2) . . ?
C52 C48 C49 118(2) . . ?
C50 C49 C48 119(2) . . ?
C50 C49 H49 120.5 . . ?
C48 C49 H49 120.5 . . ?
C45 C50 C49 123(3) . . ?
C45 C50 C53 118(2) . . ?
C49 C50 C53 118(2) . . ?
C46 C51 H51A 109.5 . . ?
C46 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C46 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C52 H52A 109.5 . . ?
C48 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C48 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N61 C61 C62 177(3) . . ?
C63 C62 C67 124(2) . . ?
C63 C62 C61 126(2) . . ?
C67 C62 C61 110(2) . . ?
C62 C63 C64 116(3) . . ?
C62 C63 H63 121.8 . . ?
C64 C63 H63 121.8 . . ?
C63 C64 C65 121(3) . . ?
C63 C64 H64 119.6 . . ?
C65 C64 H64 119.6 . . ?
C66 C65 C64 123(3) . . ?
C66 C65 H65 118.5 . . ?
C64 C65 H65 118.5 . . ?
C65 C66 C67 118(3) . . ?
C65 C66 H66 121.2 . . ?
C67 C66 H66 121.2 . . ?
C66 C67 C62 117(3) . . ?
C66 C67 H67 121.6 . . ?
C62 C67 H67 121.6 . . ?
Cl81 C81 Cl82 109(2) . . ?
Cl81 C81 Cl83 110.2(19) . . ?
Cl82 C81 Cl83 113.0(19) . . ?
Cl81 C81 H81 108.1 . . ?
Cl82 C81 H81 108.1 . . ?
Cl83 C81 H81 108.1 . . ?
F74 B71 F71 112(3) . . ?
F74 B71 F73 113(3) . . ?
F71 B71 F73 107(3) . . ?
F74 B71 F72 112(2) . . ?
F71 B71 F72 106(3) . . ?
F73 B71 F72 106(3) . . ?

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
C3 N2 C1 N5 -4(2) . . . . ?
C6 N2 C1 N5 -173(2) . . . . ?
C3 N2 C1 Pd1 -178.2(16) . . . . ?
C6 N2 C1 Pd1 13(3) . . . . ?
C4 N5 C1 N2 5(3) . . . . ?
C15 N5 C1 N2 174(2) . . . . ?
C4 N5 C1 Pd1 179(2) . . . . ?
C15 N5 C1 Pd1 -11(3) . . . . ?
C1 N2 C3 C4 1(3) . . . . ?
C6 N2 C3 C4 170(2) . . . . ?
N2 C3 C4 N5 2(3) . . . . ?
C1 N5 C4 C3 -4(3) . . . . ?
C15 N5 C4 C3 -174(2) . . . . ?
C1 N2 C6 C11 94(3) . . . . ?
C3 N2 C6 C11 -74(3) . . . . ?
C1 N2 C6 C7 -83(3) . . . . ?
C3 N2 C6 C7 109(3) . . . . ?
C11 C6 C7 C8 0(3) . . . . ?
N2 C6 C7 C8 177(2) . . . . ?
C11 C6 C7 C12 177(2) . . . . ?
N2 C6 C7 C12 -5(3) . . . . ?
C6 C7 C8 C9 -4(3) . . . . ?
C12 C7 C8 C9 179(2) . . . . ?
C7 C8 C9 C10 6(3) . . . . ?
C7 C8 C9 C13 -177(2) . . . . ?
C8 C9 C10 C11 -4(3) . . . . ?
C13 C9 C10 C11 179(2) . . . . ?
C7 C6 C11 C10 2(3) . . . . ?
N2 C6 C11 C10 -175(2) . . . . ?
C7 C6 C11 C14 -175(2) . . . . ?
N2 C6 C11 C14 8(3) . . . . ?
C9 C10 C11 C6 0(4) . . . . ?
C9 C10 C11 C14 177(2) . . . . ?
C1 N5 C15 C16 -65(3) . . . . ?
C4 N5 C15 C16 103(3) . . . . ?
C1 N5 C15 C20 115(3) . . . . ?
C4 N5 C15 C20 -77(3) . . . . ?
C20 C15 C16 C17 2(3) . . . . ?
N5 C15 C16 C17 -177.9(19) . . . . ?
C20 C15 C16 C21 176(2) . . . . ?
N5 C15 C16 C21 -4(3) . . . . ?
C15 C16 C17 C18 2(3) . . . . ?
C21 C16 C17 C18 -172(2) . . . . ?
C16 C17 C18 C19 -6(4) . . . . ?
C16 C17 C18 C22 -179(2) . . . . ?
C17 C18 C19 C20 6(4) . . . . ?
C22 C18 C19 C20 179(3) . . . . ?
C18 C19 C20 C15 -2(4) . . . . ?
C18 C19 C20 C23 177(2) . . . . ?
C16 C15 C20 C19 -2(3) . . . . ?
N5 C15 C20 C19 178(2) . . . . ?
C16 C15 C20 C23 179(2) . . . . ?
N5 C15 C20 C23 -1(3) . . . . ?
C33 N32 C31 N35 -1(3) . . . . ?
C36 N32 C31 N35 -168(2) . . . . ?
C33 N32 C31 Pd1 179.6(19) . . . . ?
C36 N32 C31 Pd1 12(4) . . . . ?
C34 N35 C31 N32 -1(3) . . . . ?
C45 N35 C31 N32 178(2) . . . . ?
C34 N35 C31 Pd1 178.3(19) . . . . ?
C45 N35 C31 Pd1 -3(3) . . . . ?
C31 N32 C33 C34 3(3) . . . . ?
C36 N32 C33 C34 170(3) . . . . ?
N32 C33 C34 N35 -3(3) . . . . ?
C31 N35 C34 C33 3(3) . . . . ?
C45 N35 C34 C33 -176(2) . . . . ?
C31 N32 C36 C41 94(3) . . . . ?
C33 N32 C36 C41 -72(3) . . . . ?
C31 N32 C36 C37 -85(3) . . . . ?
C33 N32 C36 C37 108(3) . . . . ?
C41 C36 C37 C42 178(3) . . . . ?
N32 C36 C37 C42 -3(4) . . . . ?
C41 C36 C37 C38 -1(4) . . . . ?
N32 C36 C37 C38 178(2) . . . . ?
C36 C37 C38 C39 0(4) . . . . ?
C42 C37 C38 C39 -179(3) . . . . ?
C37 C38 C39 C40 0(4) . . . . ?
C37 C38 C39 C43 -175(3) . . . . ?
C38 C39 C40 C41 1(4) . . . . ?
C43 C39 C40 C41 177(3) . . . . ?
C37 C36 C41 C40 3(4) . . . . ?
N32 C36 C41 C40 -176(2) . . . . ?
C37 C36 C41 C44 -175(2) . . . . ?
N32 C36 C41 C44 6(4) . . . . ?
C39 C40 C41 C36 -3(4) . . . . ?
C39 C40 C41 C44 175(3) . . . . ?
C31 N35 C45 C50 -75(3) . . . . ?
C34 N35 C45 C50 104(3) . . . . ?
C31 N35 C45 C46 111(3) . . . . ?
C34 N35 C45 C46 -70(3) . . . . ?
C50 C45 C46 C47 3(3) . . . . ?
N35 C45 C46 C47 177.9(19) . . . . ?
C50 C45 C46 C51 -178(2) . . . . ?
N35 C45 C46 C51 -4(3) . . . . ?
C45 C46 C47 C48 -3(3) . . . . ?
C51 C46 C47 C48 179(2) . . . . ?
C46 C47 C48 C52 -179(2) . . . . ?
C46 C47 C48 C49 0(3) . . . . ?
C47 C48 C49 C50 1(3) . . . . ?
C52 C48 C49 C50 -179(2) . . . . ?
C46 C45 C50 C49 -2(3) . . . . ?
N35 C45 C50 C49 -176(2) . . . . ?
C46 C45 C50 C53 174(2) . . . . ?
N35 C45 C50 C53 0(3) . . . . ?
C48 C49 C50 C45 0(3) . . . . ?
C48 C49 C50 C53 -176(2) . . . . ?
C67 C62 C63 C64 -11(5) . . . . ?
C61 C62 C63 C64 173(3) . . . . ?
C62 C63 C64 C65 15(5) . . . . ?
C63 C64 C65 C66 -11(6) . . . . ?
C64 C65 C66 C67 2(6) . . . . ?
C65 C66 C67 C62 3(5) . . . . ?
C63 C62 C67 C66 2(5) . . . . ?
C61 C62 C67 C66 178(3) . . . . ?

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        
'chloro-benzonitrile-N,N?-bis{2,4,6-(trimethyl)phenyl}imidazol-2-ylidene-N,N?-bis{2,4,6-(trimethyl)phenyl} imidazol-2-ylidene palladium(II) tetrafluoroborate'
_chemical_name_common            '[Pd(Cl)(NCPh)(IMes)2]BF4 '
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
####################################################################### 
# 
# 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_4c
_database_code_depnum_ccdc_archive 'CCDC 1435103'
_audit_update_record             
;
2015-11-04 deposited with the CCDC.
2016-02-22 downloaded from the CCDC.
;
_audit_creation_date             2015-11-03
_audit_creation_method           'by CrystalStructure 4.1'

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C46 H62 B Cl4 F4 N5 Pd'
_chemical_formula_moiety         'C45 H61 Cl N5 Pd, B F4, C H Cl3'
_chemical_formula_weight         1020.04
_chemical_melting_point          ?
_chemical_absolute_configuration ad

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
_space_group_IT_number           9
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 +X,-Y,1/2+Z
3 1/2+X,1/2+Y,+Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   18.242(3)
_cell_length_b                   16.276(2)
_cell_length_c                   18.471(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 115.779(4)
_cell_angle_gamma                90.0000
_cell_volume                     4938.4(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7623
_cell_measurement_theta_min      1.80
_cell_measurement_theta_max      25.40
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2112.00
_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.622
_exptl_absorpt_correction_T_max  0.962

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            29539
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_theta_max         25.400
_diffrn_reflns_theta_min         1.761
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             8800
_reflns_number_gt                7315
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0532
_refine_ls_wR_factor_ref         0.1230
_refine_ls_wR_factor_gt          0.1129
_refine_ls_number_restraints     2
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8800
_refine_ls_number_parameters     564
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0625P)²+9.8190P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         1.34
_refine_diff_density_min         -0.55
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 2794 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.035(15)

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pd Pd -0.9988 1.0072
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.67007(3) 0.78994(3) 0.49698(3) 0.02384(17) Uani 1 1 d . . . . .
Cl1 Cl 0.56718(13) 0.72407(13) 0.39136(11) 0.0366(5) Uani 1 1 d . . . . .
Cl71 Cl 0.6322(4) 0.3345(4) 0.4698(4) 0.171(3) Uani 1 1 d . . . . .
Cl72 Cl 0.6670(3) 0.2275(4) 0.6048(3) 0.1272(17) Uani 1 1 d . . . . .
Cl73 Cl 0.6911(7) 0.1732(4) 0.4744(3) 0.221(5) Uani 1 1 d . . . . .
F61 F 0.8542(8) 0.3675(9) 0.5943(6) 0.158(4) Uani 1 1 d . . . . .
F62 F 0.8376(9) 0.4111(7) 0.6927(8) 0.209(8) Uani 1 1 d . . . . .
F63 F 0.9548(9) 0.4031(7) 0.6831(9) 0.177(6) Uani 1 1 d . . . . .
F64 F 0.9000(9) 0.3010(7) 0.7143(10) 0.202(8) Uani 1 1 d . . . . .
N2 N 0.7588(4) 0.6256(4) 0.5201(4) 0.0250(14) Uani 1 1 d . . . . .
N5 N 0.6918(4) 0.6281(4) 0.5911(4) 0.0271(15) Uani 1 1 d . . . . .
N32 N 0.5551(4) 0.9382(4) 0.4466(4) 0.0321(16) Uani 1 1 d . . . . .
N35 N 0.6318(5) 0.9381(4) 0.3836(4) 0.0360(17) Uani 1 1 d . . . . .
N51 N 0.7577(5) 0.8546(4) 0.5868(4) 0.0316(16) Uani 1 1 d . . . . .
C1 C 0.7127(5) 0.6757(5) 0.5420(4) 0.0230(17) Uani 1 1 d . . . . .
C3 C 0.7671(5) 0.5487(5) 0.5547(5) 0.034(2) Uani 1 1 d . . . . .
H3 H 0.7965 0.5033 0.5483 0.041 Uiso 1 1 calc R U . . .
C4 C 0.7254(5) 0.5510(5) 0.5992(5) 0.036(2) Uani 1 1 d . . . . .
H4 H 0.7200 0.5073 0.6306 0.043 Uiso 1 1 calc R U . . .
C6 C 0.8021(5) 0.6505(5) 0.4736(5) 0.0287(18) Uani 1 1 d . . . . .
C7 C 0.7704(7) 0.6263(7) 0.3923(6) 0.037(3) Uani 1 1 d . . . . .
C8 C 0.8163(7) 0.6486(6) 0.3518(6) 0.040(3) Uani 1 1 d . . . . .
H8 H 0.7976 0.6335 0.2969 0.048 Uiso 1 1 calc R U . . .
C9 C 0.8874(6) 0.6915(6) 0.3885(6) 0.048(2) Uani 1 1 d . . . . .
H9 H 0.9167 0.7067 0.3588 0.057 Uiso 1 1 calc R U . . .
C10 C 0.9174(6) 0.7134(5) 0.4698(6) 0.044(2) Uani 1 1 d . . . . .
H10 H 0.9670 0.7430 0.4949 0.053 Uiso 1 1 calc R U . . .
C11 C 0.8751(5) 0.6919(5) 0.5134(5) 0.033(2) Uani 1 1 d . . . . .
C12 C 0.6921(6) 0.5774(6) 0.3517(5) 0.042(2) Uani 1 1 d . . . . .
H12 H 0.6604 0.5827 0.3841 0.050 Uiso 1 1 calc R U . . .
C13 C 0.7121(7) 0.4866(7) 0.3481(7) 0.070(3) Uani 1 1 d . . . . .
H13A H 0.7435 0.4657 0.4028 0.083 Uiso 1 1 calc R U . . .
H13B H 0.7443 0.4808 0.3175 0.083 Uiso 1 1 calc R U . . .
H13C H 0.6615 0.4552 0.3217 0.083 Uiso 1 1 calc R U . . .
C14 C 0.6390(7) 0.6088(7) 0.2655(5) 0.059(3) Uani 1 1 d . . . . .
H14A H 0.6667 0.5976 0.2314 0.071 Uiso 1 1 calc R U . . .
H14B H 0.6305 0.6681 0.2669 0.071 Uiso 1 1 calc R U . . .
H14C H 0.5863 0.5807 0.2435 0.071 Uiso 1 1 calc R U . . .
C15 C 0.9111(5) 0.7092(6) 0.6036(5) 0.040(2) Uani 1 1 d . . . . .
H15 H 0.8648 0.7152 0.6185 0.048 Uiso 1 1 calc R U . . .
C16 C 0.9629(7) 0.6378(7) 0.6513(6) 0.062(3) Uani 1 1 d . . . . .
H16A H 1.0085 0.6300 0.6375 0.075 Uiso 1 1 calc R U . . .
H16B H 0.9297 0.5878 0.6384 0.075 Uiso 1 1 calc R U . . .
H16C H 0.9839 0.6495 0.7089 0.075 Uiso 1 1 calc R U . . .
C17 C 0.9608(7) 0.7892(7) 0.6276(7) 0.063(3) Uani 1 1 d . . . . .
H17A H 1.0141 0.7801 0.6280 0.075 Uiso 1 1 calc R U . . .
H17B H 0.9683 0.8061 0.6812 0.075 Uiso 1 1 calc R U . . .
H17C H 0.9318 0.8324 0.5886 0.075 Uiso 1 1 calc R U . . .
C18 C 0.6448(5) 0.6545(5) 0.6331(4) 0.0294(19) Uani 1 1 d . . . . .
C19 C 0.5644(6) 0.6307(6) 0.6038(5) 0.031(2) Uani 1 1 d . . . . .
C20 C 0.5208(8) 0.6563(8) 0.6471(6) 0.052(3) Uani 1 1 d . . . . .
H20 H 0.4655 0.6407 0.6294 0.062 Uiso 1 1 calc R U . . .
C21 C 0.5580(7) 0.7031(7) 0.7140(6) 0.053(3) Uani 1 1 d . . . . .
H21 H 0.5276 0.7214 0.7417 0.064 Uiso 1 1 calc R U . . .
C22 C 0.6398(7) 0.7251(6) 0.7432(6) 0.050(3) Uani 1 1 d . . . . .
H22 H 0.6645 0.7568 0.7909 0.060 Uiso 1 1 calc R U . . .
C23 C 0.6855(6) 0.7012(5) 0.7033(5) 0.035(2) Uani 1 1 d . . . . .
C24 C 0.5224(6) 0.5766(6) 0.5294(5) 0.040(2) Uani 1 1 d . . . . .
H24 H 0.5570 0.5762 0.4997 0.048 Uiso 1 1 calc R U . . .
C25 C 0.5155(7) 0.4888(6) 0.5535(6) 0.057(3) Uani 1 1 d . . . . .
H25A H 0.4987 0.4530 0.5063 0.068 Uiso 1 1 calc R U . . .
H25B H 0.4751 0.4861 0.5750 0.068 Uiso 1 1 calc R U . . .
H25C H 0.5685 0.4706 0.5947 0.068 Uiso 1 1 calc R U . . .
C26 C 0.4383(6) 0.6091(7) 0.4723(6) 0.058(3) Uani 1 1 d . . . . .
H26A H 0.4025 0.6079 0.4993 0.069 Uiso 1 1 calc R U . . .
H26B H 0.4153 0.5746 0.4241 0.069 Uiso 1 1 calc R U . . .
H26C H 0.4434 0.6658 0.4570 0.069 Uiso 1 1 calc R U . . .
C27 C 0.7746(6) 0.7231(5) 0.7363(5) 0.042(2) Uani 1 1 d . . . . .
H27 H 0.7861 0.7350 0.6891 0.050 Uiso 1 1 calc R U . . .
C28 C 0.8307(6) 0.6516(7) 0.7827(6) 0.065(3) Uani 1 1 d . . . . .
H28A H 0.8205 0.6042 0.7468 0.078 Uiso 1 1 calc R U . . .
H28B H 0.8196 0.6363 0.8283 0.078 Uiso 1 1 calc R U . . .
H28C H 0.8876 0.6686 0.8025 0.078 Uiso 1 1 calc R U . . .
C29 C 0.7983(9) 0.8001(8) 0.7894(6) 0.076(4) Uani 1 1 d . . . . .
H29A H 0.7944 0.7886 0.8397 0.092 Uiso 1 1 calc R U . . .
H29B H 0.7613 0.8452 0.7611 0.092 Uiso 1 1 calc R U . . .
H29C H 0.8543 0.8158 0.8014 0.092 Uiso 1 1 calc R U . . .
C31 C 0.6179(5) 0.8980(5) 0.4415(4) 0.031(2) Uani 1 1 d . . . . .
C33 C 0.5277(6) 0.9994(6) 0.3886(5) 0.047(2) Uani 1 1 d . . . . .
H33 H 0.4831 1.0353 0.3784 0.057 Uiso 1 1 calc R U . . .
C34 C 0.5736(6) 0.9994(6) 0.3504(6) 0.049(2) Uani 1 1 d . . . . .
H34 H 0.5681 1.0350 0.3076 0.058 Uiso 1 1 calc R U . . .
C36 C 0.5230(5) 0.9252(5) 0.5079(5) 0.034(2) Uani 1 1 d . . . . .
C37 C 0.4449(6) 0.9753(6) 0.4833(7) 0.056(3) Uani 1 1 d . . . . .
H37A H 0.4079 0.9634 0.4271 0.067 Uiso 1 1 calc R U . . .
H37B H 0.4582 1.0340 0.4892 0.067 Uiso 1 1 calc R U . . .
H37C H 0.4186 0.9605 0.5178 0.067 Uiso 1 1 calc R U . . .
C38 C 0.5026(8) 0.8357(6) 0.5123(7) 0.058(3) Uani 1 1 d . . . . .
H38A H 0.5525 0.8027 0.5308 0.070 Uiso 1 1 calc R U . . .
H38B H 0.4639 0.8168 0.4589 0.070 Uiso 1 1 calc R U . . .
H38C H 0.4784 0.8295 0.5501 0.070 Uiso 1 1 calc R U . . .
C39 C 0.5872(7) 0.9556(10) 0.5886(6) 0.067(4) Uani 1 1 d . . . . .
H39A H 0.6016 1.0125 0.5832 0.080 Uiso 1 1 calc R U . . .
H39B H 0.6358 0.9208 0.6059 0.080 Uiso 1 1 calc R U . . .
H39C H 0.5655 0.9529 0.6287 0.080 Uiso 1 1 calc R U . . .
C40 C 0.6981(6) 0.9224(6) 0.3583(5) 0.040(2) Uani 1 1 d . . . . .
C41 C 0.6994(14) 0.9889(10) 0.3035(13) 0.159(11) Uani 1 1 d . . . . .
H41A H 0.7116 1.0415 0.3322 0.191 Uiso 1 1 calc R U . . .
H41B H 0.6462 0.9921 0.2569 0.191 Uiso 1 1 calc R U . . .
H41C H 0.7414 0.9768 0.2854 0.191 Uiso 1 1 calc R U . . .
C42 C 0.6855(10) 0.8403(9) 0.3168(11) 0.101(6) Uani 1 1 d . . . . .
H42A H 0.6302 0.8374 0.2734 0.121 Uiso 1 1 calc R U . . .
H42B H 0.6932 0.7963 0.3557 0.121 Uiso 1 1 calc R U . . .
H42C H 0.7250 0.8338 0.2944 0.121 Uiso 1 1 calc R U . . .
C43 C 0.7789(7) 0.9228(14) 0.4310(8) 0.111(7) Uani 1 1 d . . . . .
H43A H 0.7822 0.8755 0.4651 0.133 Uiso 1 1 calc R U . . .
H43B H 0.7846 0.9736 0.4614 0.133 Uiso 1 1 calc R U . . .
H43C H 0.8227 0.9195 0.4139 0.133 Uiso 1 1 calc R U . . .
C51 C 0.8000(5) 0.9011(5) 0.6319(5) 0.0290(18) Uani 1 1 d . . . . .
C52 C 0.8490(5) 0.9645(5) 0.6870(5) 0.035(2) Uani 1 1 d . . . . .
C53 C 0.8199(6) 1.0449(6) 0.6717(6) 0.045(2) Uani 1 1 d . . . . .
H53 H 0.7705 1.0576 0.6262 0.054 Uiso 1 1 calc R U . . .
C54 C 0.8652(7) 1.1060(6) 0.7252(6) 0.057(3) Uani 1 1 d . . . . .
H54 H 0.8467 1.1613 0.7168 0.069 Uiso 1 1 calc R U . . .
C55 C 0.9365(8) 1.0860(7) 0.7899(7) 0.061(3) Uani 1 1 d . . . . .
H55 H 0.9673 1.1282 0.8258 0.074 Uiso 1 1 calc R U . . .
C56 C 0.9644(6) 1.0077(8) 0.8041(6) 0.056(3) Uani 1 1 d . . . . .
H56 H 1.0135 0.9955 0.8501 0.068 Uiso 1 1 calc R U . . .
C57 C 0.9217(6) 0.9456(6) 0.7518(5) 0.047(2) Uani 1 1 d . . . . .
H57 H 0.9420 0.8909 0.7603 0.057 Uiso 1 1 calc R U . . .
C71 C 0.6953(8) 0.2575(8) 0.5300(7) 0.069(3) Uani 1 1 d . . . . .
H71 H 0.7526 0.2783 0.5558 0.083 Uiso 1 1 calc R U . . .
B61 B 0.8891(8) 0.3669(8) 0.6771(7) 0.051(3) Uani 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b45'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# 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 N51 2.026(7) . ?
Pd1 C1 2.047(8) . ?
Pd1 C31 2.049(8) . ?
Pd1 Cl1 2.301(2) . ?
Cl71 C71 1.738(13) . ?
Cl72 C71 1.742(12) . ?
Cl73 C71 1.695(13) . ?
F61 B61 1.378(15) . ?
F62 B61 1.310(14) . ?
F63 B61 1.297(16) . ?
F64 B61 1.242(14) . ?
N2 C1 1.354(10) . ?
N2 C3 1.384(10) . ?
N2 C6 1.454(10) . ?
N5 C1 1.367(10) . ?
N5 C4 1.376(10) . ?
N5 C18 1.449(10) . ?
N32 C31 1.358(11) . ?
N32 C33 1.387(11) . ?
N32 C36 1.499(11) . ?
N35 C31 1.368(10) . ?
N35 C34 1.391(12) . ?
N35 C40 1.495(12) . ?
N51 C51 1.143(10) . ?
C3 C4 1.340(12) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C6 C11 1.385(12) . ?
C6 C7 1.410(12) . ?
C7 C8 1.393(15) . ?
C7 C12 1.518(14) . ?
C8 C9 1.366(15) . ?
C8 H8 0.9500 . ?
C9 C10 1.402(14) . ?
C9 H9 0.9500 . ?
C10 C11 1.381(13) . ?
C10 H10 0.9500 . ?
C11 C15 1.529(12) . ?
C12 C13 1.530(14) . ?
C12 C14 1.547(13) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.515(14) . ?
C15 C17 1.538(13) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.379(13) . ?
C18 C23 1.405(11) . ?
C19 C20 1.415(16) . ?
C19 C24 1.528(13) . ?
C20 C21 1.356(16) . ?
C20 H20 0.9500 . ?
C21 C22 1.394(16) . ?
C21 H21 0.9500 . ?
C22 C23 1.387(13) . ?
C22 H22 0.9500 . ?
C23 C27 1.509(14) . ?
C24 C25 1.517(14) . ?
C24 C26 1.529(13) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C29 1.534(13) . ?
C27 C28 1.540(14) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C33 C34 1.309(13) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C36 C38 1.515(13) . ?
C36 C39 1.523(13) . ?
C36 C37 1.528(13) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
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 C41 1.489(14) . ?
C40 C43 1.502(15) . ?
C40 C42 1.509(15) . ?
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 1.452(11) . ?
C52 C57 1.381(13) . ?
C52 C53 1.394(13) . ?
C53 C54 1.392(14) . ?
C53 H53 0.9500 . ?
C54 C55 1.369(17) . ?
C54 H54 0.9500 . ?
C55 C56 1.356(17) . ?
C55 H55 0.9500 . ?
C56 C57 1.381(14) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C71 H71 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N51 Pd1 C1 96.5(3) . . ?
N51 Pd1 C31 89.6(3) . . ?
C1 Pd1 C31 173.8(3) . . ?
N51 Pd1 Cl1 176.5(2) . . ?
C1 Pd1 Cl1 87.0(2) . . ?
C31 Pd1 Cl1 86.9(2) . . ?
C1 N2 C3 111.3(7) . . ?
C1 N2 C6 125.2(6) . . ?
C3 N2 C6 123.2(6) . . ?
C1 N5 C4 110.4(7) . . ?
C1 N5 C18 126.1(6) . . ?
C4 N5 C18 123.5(6) . . ?
C31 N32 C33 109.0(7) . . ?
C31 N32 C36 127.1(6) . . ?
C33 N32 C36 123.8(7) . . ?
C31 N35 C34 108.7(7) . . ?
C31 N35 C40 127.9(7) . . ?
C34 N35 C40 123.4(7) . . ?
C51 N51 Pd1 169.6(7) . . ?
N2 C1 N5 104.3(6) . . ?
N2 C1 Pd1 127.0(5) . . ?
N5 C1 Pd1 128.1(6) . . ?
C4 C3 N2 106.3(7) . . ?
C4 C3 H3 126.8 . . ?
N2 C3 H3 126.8 . . ?
C3 C4 N5 107.7(7) . . ?
C3 C4 H4 126.1 . . ?
N5 C4 H4 126.1 . . ?
C11 C6 C7 123.8(8) . . ?
C11 C6 N2 117.7(7) . . ?
C7 C6 N2 118.3(8) . . ?
C8 C7 C6 115.8(10) . . ?
C8 C7 C12 121.8(9) . . ?
C6 C7 C12 122.3(9) . . ?
C9 C8 C7 122.0(9) . . ?
C9 C8 H8 119.0 . . ?
C7 C8 H8 119.0 . . ?
C8 C9 C10 120.4(9) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C11 C10 C9 120.3(9) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C6 117.8(8) . . ?
C10 C11 C15 120.4(8) . . ?
C6 C11 C15 121.8(8) . . ?
C7 C12 C13 109.7(8) . . ?
C7 C12 C14 111.6(9) . . ?
C13 C12 C14 109.2(8) . . ?
C7 C12 H12 108.8 . . ?
C13 C12 H12 108.8 . . ?
C14 C12 H12 108.8 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C11 110.9(7) . . ?
C16 C15 C17 110.0(9) . . ?
C11 C15 C17 112.9(8) . . ?
C16 C15 H15 107.6 . . ?
C11 C15 H15 107.6 . . ?
C17 C15 H15 107.6 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 124.0(8) . . ?
C19 C18 N5 118.8(7) . . ?
C23 C18 N5 117.2(8) . . ?
C18 C19 C20 117.3(9) . . ?
C18 C19 C24 123.1(9) . . ?
C20 C19 C24 119.6(10) . . ?
C21 C20 C19 120.0(11) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 121.5(10) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C23 C22 C21 120.9(9) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C18 116.3(9) . . ?
C22 C23 C27 120.7(8) . . ?
C18 C23 C27 123.0(8) . . ?
C25 C24 C19 110.6(7) . . ?
C25 C24 C26 110.0(8) . . ?
C19 C24 C26 112.4(8) . . ?
C25 C24 H24 107.9 . . ?
C19 C24 H24 107.9 . . ?
C26 C24 H24 107.9 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 C29 113.9(9) . . ?
C23 C27 C28 112.6(7) . . ?
C29 C27 C28 109.1(9) . . ?
C23 C27 H27 106.9 . . ?
C29 C27 H27 106.9 . . ?
C28 C27 H27 106.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N32 C31 N35 105.8(7) . . ?
N32 C31 Pd1 127.0(6) . . ?
N35 C31 Pd1 126.6(6) . . ?
C34 C33 N32 108.4(8) . . ?
C34 C33 H33 125.8 . . ?
N32 C33 H33 125.8 . . ?
C33 C34 N35 107.9(8) . . ?
C33 C34 H34 126.1 . . ?
N35 C34 H34 126.1 . . ?
N32 C36 C38 111.2(7) . . ?
N32 C36 C39 107.9(8) . . ?
C38 C36 C39 111.2(9) . . ?
N32 C36 C37 108.7(7) . . ?
C38 C36 C37 108.1(8) . . ?
C39 C36 C37 109.8(8) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 N35 110.1(9) . . ?
C41 C40 C43 107.7(14) . . ?
N35 C40 C43 109.5(8) . . ?
C41 C40 C42 110.0(12) . . ?
N35 C40 C42 110.2(8) . . ?
C43 C40 C42 109.3(13) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N51 C51 C52 175.8(9) . . ?
C57 C52 C53 121.5(8) . . ?
C57 C52 C51 121.0(8) . . ?
C53 C52 C51 117.5(8) . . ?
C54 C53 C52 118.1(9) . . ?
C54 C53 H53 121.0 . . ?
C52 C53 H53 121.0 . . ?
C55 C54 C53 119.7(10) . . ?
C55 C54 H54 120.2 . . ?
C53 C54 H54 120.2 . . ?
C56 C55 C54 121.8(10) . . ?
C56 C55 H55 119.1 . . ?
C54 C55 H55 119.1 . . ?
C55 C56 C57 120.2(10) . . ?
C55 C56 H56 119.9 . . ?
C57 C56 H56 119.9 . . ?
C56 C57 C52 118.7(10) . . ?
C56 C57 H57 120.7 . . ?
C52 C57 H57 120.7 . . ?
Cl73 C71 Cl71 110.7(7) . . ?
Cl73 C71 Cl72 107.6(8) . . ?
Cl71 C71 Cl72 111.5(7) . . ?
Cl73 C71 H71 109.0 . . ?
Cl71 C71 H71 109.0 . . ?
Cl72 C71 H71 109.0 . . ?
F64 B61 F63 115.3(14) . . ?
F64 B61 F62 108.1(10) . . ?
F63 B61 F62 117.1(14) . . ?
F64 B61 F61 120.3(15) . . ?
F63 B61 F61 93.1(11) . . ?
F62 B61 F61 102.1(12) . . ?

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
C3 N2 C1 N5 -0.3(8) . . . . ?
C6 N2 C1 N5 -174.0(7) . . . . ?
C3 N2 C1 Pd1 -171.7(5) . . . . ?
C6 N2 C1 Pd1 14.6(10) . . . . ?
C4 N5 C1 N2 0.6(8) . . . . ?
C18 N5 C1 N2 177.4(7) . . . . ?
C4 N5 C1 Pd1 171.8(5) . . . . ?
C18 N5 C1 Pd1 -11.4(11) . . . . ?
C1 N2 C3 C4 -0.1(9) . . . . ?
C6 N2 C3 C4 173.7(7) . . . . ?
N2 C3 C4 N5 0.5(9) . . . . ?
C1 N5 C4 C3 -0.7(9) . . . . ?
C18 N5 C4 C3 -177.6(7) . . . . ?
C1 N2 C6 C11 78.8(10) . . . . ?
C3 N2 C6 C11 -94.1(9) . . . . ?
C1 N2 C6 C7 -105.5(9) . . . . ?
C3 N2 C6 C7 81.5(10) . . . . ?
C11 C6 C7 C8 -1.8(14) . . . . ?
N2 C6 C7 C8 -177.1(8) . . . . ?
C11 C6 C7 C12 176.9(8) . . . . ?
N2 C6 C7 C12 1.6(13) . . . . ?
C6 C7 C8 C9 -0.3(15) . . . . ?
C12 C7 C8 C9 -178.9(9) . . . . ?
C7 C8 C9 C10 1.2(15) . . . . ?
C8 C9 C10 C11 -0.2(14) . . . . ?
C9 C10 C11 C6 -1.6(13) . . . . ?
C9 C10 C11 C15 174.8(8) . . . . ?
C7 C6 C11 C10 2.7(13) . . . . ?
N2 C6 C11 C10 178.1(7) . . . . ?
C7 C6 C11 C15 -173.7(8) . . . . ?
N2 C6 C11 C15 1.7(11) . . . . ?
C8 C7 C12 C13 78.4(12) . . . . ?
C6 C7 C12 C13 -100.2(11) . . . . ?
C8 C7 C12 C14 -42.8(12) . . . . ?
C6 C7 C12 C14 138.6(10) . . . . ?
C10 C11 C15 C16 -89.2(10) . . . . ?
C6 C11 C15 C16 87.2(10) . . . . ?
C10 C11 C15 C17 34.8(12) . . . . ?
C6 C11 C15 C17 -148.9(9) . . . . ?
C1 N5 C18 C19 104.0(9) . . . . ?
C4 N5 C18 C19 -79.6(10) . . . . ?
C1 N5 C18 C23 -77.9(9) . . . . ?
C4 N5 C18 C23 98.5(9) . . . . ?
C23 C18 C19 C20 0.9(13) . . . . ?
N5 C18 C19 C20 178.9(8) . . . . ?
C23 C18 C19 C24 -177.1(8) . . . . ?
N5 C18 C19 C24 0.9(12) . . . . ?
C18 C19 C20 C21 0.7(15) . . . . ?
C24 C19 C20 C21 178.9(9) . . . . ?
C19 C20 C21 C22 -1.9(16) . . . . ?
C20 C21 C22 C23 1.6(15) . . . . ?
C21 C22 C23 C18 0.0(13) . . . . ?
C21 C22 C23 C27 -178.3(8) . . . . ?
C19 C18 C23 C22 -1.3(12) . . . . ?
N5 C18 C23 C22 -179.3(7) . . . . ?
C19 C18 C23 C27 177.0(8) . . . . ?
N5 C18 C23 C27 -1.0(11) . . . . ?
C18 C19 C24 C25 102.2(11) . . . . ?
C20 C19 C24 C25 -75.8(11) . . . . ?
C18 C19 C24 C26 -134.3(9) . . . . ?
C20 C19 C24 C26 47.6(12) . . . . ?
C22 C23 C27 C29 -25.7(12) . . . . ?
C18 C23 C27 C29 156.1(8) . . . . ?
C22 C23 C27 C28 99.3(11) . . . . ?
C18 C23 C27 C28 -78.9(10) . . . . ?
C33 N32 C31 N35 3.6(9) . . . . ?
C36 N32 C31 N35 -171.9(7) . . . . ?
C33 N32 C31 Pd1 -168.4(7) . . . . ?
C36 N32 C31 Pd1 16.1(12) . . . . ?
C34 N35 C31 N32 -3.8(9) . . . . ?
C40 N35 C31 N32 175.4(8) . . . . ?
C34 N35 C31 Pd1 168.3(7) . . . . ?
C40 N35 C31 Pd1 -12.5(12) . . . . ?
C31 N32 C33 C34 -2.1(11) . . . . ?
C36 N32 C33 C34 173.6(8) . . . . ?
N32 C33 C34 N35 -0.3(11) . . . . ?
C31 N35 C34 C33 2.6(11) . . . . ?
C40 N35 C34 C33 -176.7(8) . . . . ?
C31 N32 C36 C38 -53.2(12) . . . . ?
C33 N32 C36 C38 131.8(9) . . . . ?
C31 N32 C36 C39 68.9(11) . . . . ?
C33 N32 C36 C39 -106.0(11) . . . . ?
C31 N32 C36 C37 -172.1(8) . . . . ?
C33 N32 C36 C37 13.0(11) . . . . ?
C31 N35 C40 C41 -170.4(13) . . . . ?
C34 N35 C40 C41 8.7(15) . . . . ?
C31 N35 C40 C43 -52.1(14) . . . . ?
C34 N35 C40 C43 126.9(12) . . . . ?
C31 N35 C40 C42 68.1(13) . . . . ?
C34 N35 C40 C42 -112.8(12) . . . . ?
C57 C52 C53 C54 -1.6(14) . . . . ?
C51 C52 C53 C54 178.4(8) . . . . ?
C52 C53 C54 C55 0.6(15) . . . . ?
C53 C54 C55 C56 -0.6(17) . . . . ?
C54 C55 C56 C57 1.4(17) . . . . ?
C55 C56 C57 C52 -2.4(15) . . . . ?
C53 C52 C57 C56 2.5(14) . . . . ?
C51 C52 C57 C56 -177.5(8) . . . . ?

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        
'chloro-benzonitrile-N,N?-bis-{2,6-(di-iso-propyl)phenyl}imidazol-2-ylidene-N,N?-(di-tert-butyl)imidazol-2-ylidene palladium (II) tetrafluoroborate'
_chemical_name_common            '[Pd(Cl)(NCPh)(IPr)(ItBu)]BF4 '
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
