# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2017

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

data_IPrHPdcinCl2
_database_code_depnum_ccdc_archive 'CCDC 1439389'
_audit_update_record             
;
2015-11-28 deposited with the CCDC.
2017-05-11 downloaded from the CCDC.
;
_audit_creation_date             2015-11-26
_audit_creation_method           'by CrystalStructure 4.1'

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

_chemical_formula_sum            'C36 H46 Cl2 N2 Pd'
_chemical_formula_moiety         'C27 H37 N2, C9 H9 Cl2 Pd'
_chemical_formula_weight         684.08
_chemical_melting_point          ?
_chemical_absolute_configuration ad

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_space_group_IT_number           19
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2+X,1/2-Y,-Z
3 -X,1/2+Y,1/2-Z
4 1/2-X,-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   12.895(3)
_cell_length_b                   14.868(4)
_cell_length_c                   17.717(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     3396.8(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4198
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      25.10
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       chip
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1424.00
_exptl_absorpt_coefficient_mu    0.730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.697
_exptl_absorpt_correction_T_max  0.971

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

_diffrn_ambient_temperature      93
_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            43529
_diffrn_reflns_av_R_equivalents  0.0936
_diffrn_reflns_theta_max         25.255
_diffrn_reflns_theta_min         2.299
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_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             6141
_reflns_number_gt                5031
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0452
_refine_ls_wR_factor_ref         0.1093
_refine_ls_wR_factor_gt          0.1014
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6141
_refine_ls_number_parameters     378
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0623P)²] 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          0.001
_refine_diff_density_max         0.95
_refine_diff_density_min         -0.59
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 1899 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(2)

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)
;

#==============================================================================
# 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 0.74133(4) 0.81710(3) 0.88803(3) 0.03567(17) Uani 1 1 d . . . . .
Cl1 Cl 0.88210(13) 0.76091(12) 0.81614(10) 0.0336(4) Uani 1 1 d . . . . .
Cl2 Cl 0.84901(15) 0.87929(12) 0.98369(10) 0.0397(4) Uani 1 1 d . . . . .
N2 N 0.9737(4) 1.0055(3) 0.7894(3) 0.0233(11) Uani 1 1 d . . . . .
N5 N 1.1046(4) 0.9848(3) 0.8621(3) 0.0258(12) Uani 1 1 d . . . . .
C1 C 1.0090(5) 0.9583(4) 0.8474(4) 0.0259(14) Uani 1 1 d . . . . .
H1 H 0.9718 0.9131 0.8739 0.031 Uiso 1 1 calc R U . . .
C3 C 1.0502(5) 1.0649(5) 0.7658(4) 0.0256(15) Uani 1 1 d . . . . .
H3 H 1.0456 1.1067 0.7254 0.031 Uiso 1 1 calc R U . . .
C4 C 1.1315(5) 1.0516(4) 0.8112(4) 0.0286(15) Uani 1 1 d . . . . .
H4 H 1.1960 1.0824 0.8090 0.034 Uiso 1 1 calc R U . . .
C6 C 0.8679(5) 1.0068(4) 0.7603(3) 0.0241(14) Uani 1 1 d . . . . .
C7 C 0.7945(5) 1.0558(5) 0.8005(4) 0.0324(17) Uani 1 1 d . . . . .
C8 C 0.6969(5) 1.0610(5) 0.7686(5) 0.0367(18) Uani 1 1 d . . . . .
H8 H 0.6432 1.0911 0.7952 0.044 Uiso 1 1 calc R U . . .
C9 C 0.6757(5) 1.0240(5) 0.6993(5) 0.0375(18) Uani 1 1 d . . . . .
H9 H 0.6090 1.0317 0.6775 0.045 Uiso 1 1 calc R U . . .
C10 C 0.7501(6) 0.9756(4) 0.6613(4) 0.0363(15) Uani 1 1 d . . . . .
H10 H 0.7337 0.9493 0.6140 0.044 Uiso 1 1 calc R U . . .
C11 C 0.8487(5) 0.9647(4) 0.6910(4) 0.0302(15) Uani 1 1 d . . . . .
C12 C 0.8212(6) 1.1049(6) 0.8729(4) 0.044(2) Uani 1 1 d . . . . .
H12 H 0.8839 1.0751 0.8948 0.053 Uiso 1 1 calc R U . . .
C13 C 0.8502(7) 1.2027(6) 0.8560(5) 0.057(2) Uani 1 1 d . . . . .
H13A H 0.7907 1.2335 0.8333 0.068 Uiso 1 1 calc R U . . .
H13B H 0.9089 1.2041 0.8209 0.068 Uiso 1 1 calc R U . . .
H13C H 0.8696 1.2330 0.9031 0.068 Uiso 1 1 calc R U . . .
C14 C 0.7365(8) 1.1006(5) 0.9317(5) 0.054(2) Uani 1 1 d . . . . .
H14A H 0.7275 1.0383 0.9483 0.065 Uiso 1 1 calc R U . . .
H14B H 0.6715 1.1227 0.9098 0.065 Uiso 1 1 calc R U . . .
H14C H 0.7557 1.1382 0.9749 0.065 Uiso 1 1 calc R U . . .
C15 C 0.9310(6) 0.9116(5) 0.6493(4) 0.0373(17) Uani 1 1 d . . . . .
H15 H 0.9889 0.8992 0.6853 0.045 Uiso 1 1 calc R U . . .
C16 C 0.9745(7) 0.9679(6) 0.5840(5) 0.050(2) Uani 1 1 d . . . . .
H16A H 1.0030 1.0242 0.6038 0.060 Uiso 1 1 calc R U . . .
H16B H 0.9189 0.9813 0.5480 0.060 Uiso 1 1 calc R U . . .
H16C H 1.0295 0.9341 0.5584 0.060 Uiso 1 1 calc R U . . .
C17 C 0.8910(6) 0.8225(5) 0.6206(4) 0.0426(17) Uani 1 1 d . . . . .
H17A H 0.8356 0.8330 0.5838 0.051 Uiso 1 1 calc R U . . .
H17B H 0.8637 0.7873 0.6630 0.051 Uiso 1 1 calc R U . . .
H17C H 0.9477 0.7893 0.5965 0.051 Uiso 1 1 calc R U . . .
C18 C 1.1682(5) 0.9546(4) 0.9244(4) 0.0312(16) Uani 1 1 d . . . . .
C19 C 1.1687(6) 1.0061(5) 0.9906(4) 0.0407(18) Uani 1 1 d . . . . .
C20 C 1.2315(7) 0.9783(5) 1.0484(5) 0.052(2) Uani 1 1 d . . . . .
H20 H 1.2342 1.0118 1.0941 0.063 Uiso 1 1 calc R U . . .
C21 C 1.2918(7) 0.9002(6) 1.0402(6) 0.059(3) Uani 1 1 d . . . . .
H21 H 1.3358 0.8820 1.0804 0.071 Uiso 1 1 calc R U . . .
C22 C 1.2885(6) 0.8509(5) 0.9771(6) 0.053(2) Uani 1 1 d . . . . .
H22 H 1.3291 0.7977 0.9739 0.064 Uiso 1 1 calc R U . . .
C23 C 1.2268(5) 0.8759(5) 0.9158(4) 0.0391(17) Uani 1 1 d . . . . .
C24 C 1.1008(7) 1.0889(5) 1.0002(4) 0.0403(18) Uani 1 1 d . . . . .
H24 H 1.0735 1.1058 0.9493 0.048 Uiso 1 1 calc R U . . .
C25 C 1.1608(7) 1.1688(5) 1.0309(5) 0.052(2) Uani 1 1 d . . . . .
H25A H 1.2180 1.1831 0.9966 0.063 Uiso 1 1 calc R U . . .
H25B H 1.1886 1.1539 1.0808 0.063 Uiso 1 1 calc R U . . .
H25C H 1.1144 1.2208 1.0350 0.063 Uiso 1 1 calc R U . . .
C26 C 1.0084(8) 1.0690(6) 1.0506(6) 0.060(2) Uani 1 1 d . . . . .
H26A H 1.0321 1.0609 1.1027 0.072 Uiso 1 1 calc R U . . .
H26B H 0.9741 1.0139 1.0333 0.072 Uiso 1 1 calc R U . . .
H26C H 0.9594 1.1193 1.0484 0.072 Uiso 1 1 calc R U . . .
C27 C 1.2221(5) 0.8171(5) 0.8464(5) 0.0417(17) Uani 1 1 d . . . . .
H27 H 1.1836 0.8504 0.8061 0.050 Uiso 1 1 calc R U . . .
C28 C 1.3305(6) 0.7955(6) 0.8167(6) 0.060(3) Uani 1 1 d . . . . .
H28A H 1.3680 0.7596 0.8542 0.072 Uiso 1 1 calc R U . . .
H28B H 1.3682 0.8516 0.8074 0.072 Uiso 1 1 calc R U . . .
H28C H 1.3248 0.7614 0.7695 0.072 Uiso 1 1 calc R U . . .
C29 C 1.1623(6) 0.7298(5) 0.8641(5) 0.044(2) Uani 1 1 d . . . . .
H29A H 1.0910 0.7447 0.8786 0.053 Uiso 1 1 calc R U . . .
H29B H 1.1965 0.6981 0.9057 0.053 Uiso 1 1 calc R U . . .
H29C H 1.1613 0.6913 0.8192 0.053 Uiso 1 1 calc R U . . .
C31 C 0.5974(6) 0.8644(7) 0.9305(6) 0.062(3) Uani 1 1 d . . . . .
H31A H 0.6325 0.9159 0.9118 0.075 Uiso 1 1 calc R U . . .
H31B H 0.5733 0.8632 0.9812 0.075 Uiso 1 1 calc R U . . .
C32 C 0.5817(5) 0.7919(5) 0.8846(6) 0.051(2) Uani 1 1 d . . . . .
H32 H 0.5464 0.7409 0.9043 0.062 Uiso 1 1 calc R U . . .
C33 C 0.6148(6) 0.7900(6) 0.8114(5) 0.052(2) Uani 1 1 d . . . . .
H33 H 0.6429 0.8442 0.7919 0.062 Uiso 1 1 calc R U . . .
C34 C 0.6114(5) 0.7113(5) 0.7588(5) 0.0394(18) Uani 1 1 d . . . . .
C35 C 0.6012(6) 0.6245(6) 0.7813(6) 0.054(2) Uani 1 1 d . . . . .
H35 H 0.6003 0.6120 0.8339 0.065 Uiso 1 1 calc R U . . .
C36 C 0.5926(6) 0.5562(7) 0.7334(6) 0.056(2) Uani 1 1 d . . . . .
H36 H 0.5881 0.4963 0.7519 0.068 Uiso 1 1 calc R U . . .
C37 C 0.5903(6) 0.5717(7) 0.6590(7) 0.058(3) Uani 1 1 d . . . . .
H37 H 0.5803 0.5224 0.6257 0.070 Uiso 1 1 calc R U . . .
C38 C 0.6020(6) 0.6570(7) 0.6288(6) 0.062(3) Uani 1 1 d . . . . .
H38 H 0.6029 0.6671 0.5759 0.075 Uiso 1 1 calc R U . . .
C39 C 0.6128(7) 0.7292(6) 0.6821(6) 0.062(3) Uani 1 1 d . . . . .
H39 H 0.6209 0.7892 0.6647 0.074 Uiso 1 1 calc R U . . .


#==============================================================================
_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    'DIRDIF99-PATTY (Gould, et al., 1999)'
_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 C32 2.094(7) . ?
Pd1 C31 2.122(8) . ?
Pd1 C33 2.161(8) . ?
Pd1 Cl1 2.3696(18) . ?
Pd1 Cl2 2.3782(19) . ?
N2 C1 1.325(8) . ?
N2 C3 1.388(8) . ?
N2 C6 1.459(8) . ?
N5 C1 1.320(8) . ?
N5 C4 1.386(8) . ?
N5 C18 1.447(8) . ?
C1 H1 0.9500 . ?
C3 C4 1.336(9) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C6 C7 1.391(9) . ?
C6 C11 1.400(9) . ?
C7 C8 1.381(10) . ?
C7 C12 1.515(11) . ?
C8 C9 1.372(11) . ?
C8 H8 0.9500 . ?
C9 C10 1.375(10) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(10) . ?
C10 H10 0.9500 . ?
C11 C15 1.515(10) . ?
C12 C14 1.510(11) . ?
C12 C13 1.530(12) . ?
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 C17 1.509(10) . ?
C15 C16 1.534(12) . ?
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 1.400(11) . ?
C18 C23 1.402(10) . ?
C19 C20 1.370(11) . ?
C19 C24 1.520(11) . ?
C20 C21 1.405(13) . ?
C20 H20 0.9500 . ?
C21 C22 1.338(13) . ?
C21 H21 0.9500 . ?
C22 C23 1.397(11) . ?
C22 H22 0.9500 . ?
C23 C27 1.511(11) . ?
C24 C26 1.517(12) . ?
C24 C25 1.518(10) . ?
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 C28 1.527(11) . ?
C27 C29 1.541(10) . ?
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 . ?
C31 C32 1.366(12) . ?
C31 H31A 0.9500 . ?
C31 H31B 0.9500 . ?
C32 C33 1.364(13) . ?
C32 H32 0.9500 . ?
C33 C34 1.496(12) . ?
C33 H33 0.9500 . ?
C34 C35 1.357(11) . ?
C34 C39 1.385(13) . ?
C35 C36 1.330(13) . ?
C35 H35 0.9500 . ?
C36 C37 1.338(14) . ?
C36 H36 0.9500 . ?
C37 C38 1.384(14) . ?
C37 H37 0.9500 . ?
C38 C39 1.437(13) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?

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
C32 Pd1 C31 37.8(3) . . ?
C32 Pd1 C33 37.4(3) . . ?
C31 Pd1 C33 67.9(4) . . ?
C32 Pd1 Cl1 132.4(2) . . ?
C31 Pd1 Cl1 167.7(3) . . ?
C33 Pd1 Cl1 100.1(2) . . ?
C32 Pd1 Cl2 131.7(3) . . ?
C31 Pd1 Cl2 97.4(3) . . ?
C33 Pd1 Cl2 164.0(3) . . ?
Cl1 Pd1 Cl2 94.18(7) . . ?
C1 N2 C3 109.1(5) . . ?
C1 N2 C6 127.0(5) . . ?
C3 N2 C6 123.3(5) . . ?
C1 N5 C4 108.6(5) . . ?
C1 N5 C18 126.0(6) . . ?
C4 N5 C18 125.2(5) . . ?
N5 C1 N2 108.4(6) . . ?
N5 C1 H1 125.8 . . ?
N2 C1 H1 125.8 . . ?
C4 C3 N2 106.4(6) . . ?
C4 C3 H3 126.8 . . ?
N2 C3 H3 126.8 . . ?
C3 C4 N5 107.5(6) . . ?
C3 C4 H4 126.2 . . ?
N5 C4 H4 126.2 . . ?
C7 C6 C11 124.3(6) . . ?
C7 C6 N2 117.6(6) . . ?
C11 C6 N2 118.0(5) . . ?
C8 C7 C6 116.1(7) . . ?
C8 C7 C12 121.8(6) . . ?
C6 C7 C12 122.1(6) . . ?
C9 C8 C7 121.7(7) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C8 C9 C10 120.6(7) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C9 C10 C11 121.1(6) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C6 116.3(6) . . ?
C10 C11 C15 121.2(6) . . ?
C6 C11 C15 122.5(6) . . ?
C14 C12 C7 113.5(6) . . ?
C14 C12 C13 110.5(6) . . ?
C7 C12 C13 110.4(7) . . ?
C14 C12 H12 107.4 . . ?
C7 C12 H12 107.4 . . ?
C13 C12 H12 107.4 . . ?
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 . . ?
C17 C15 C11 112.5(6) . . ?
C17 C15 C16 110.5(6) . . ?
C11 C15 C16 109.9(6) . . ?
C17 C15 H15 107.9 . . ?
C11 C15 H15 107.9 . . ?
C16 C15 H15 107.9 . . ?
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 123.1(6) . . ?
C19 C18 N5 118.2(6) . . ?
C23 C18 N5 118.8(6) . . ?
C20 C19 C18 117.7(8) . . ?
C20 C19 C24 120.0(7) . . ?
C18 C19 C24 122.3(6) . . ?
C19 C20 C21 119.9(8) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C22 C21 C20 121.5(7) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C21 C22 C23 121.5(8) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
C22 C23 C18 116.4(7) . . ?
C22 C23 C27 120.2(7) . . ?
C18 C23 C27 123.4(6) . . ?
C26 C24 C25 110.0(7) . . ?
C26 C24 C19 111.2(6) . . ?
C25 C24 C19 112.3(7) . . ?
C26 C24 H24 107.7 . . ?
C25 C24 H24 107.7 . . ?
C19 C24 H24 107.7 . . ?
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 C28 111.4(6) . . ?
C23 C27 C29 109.9(7) . . ?
C28 C27 C29 110.6(6) . . ?
C23 C27 H27 108.3 . . ?
C28 C27 H27 108.3 . . ?
C29 C27 H27 108.3 . . ?
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 . . ?
C32 C31 Pd1 70.0(4) . . ?
C32 C31 H31A 120.0 . . ?
Pd1 C31 H31A 74.1 . . ?
C32 C31 H31B 120.0 . . ?
Pd1 C31 H31B 128.0 . . ?
H31A C31 H31B 120.0 . . ?
C33 C32 C31 122.4(9) . . ?
C33 C32 Pd1 74.0(4) . . ?
C31 C32 Pd1 72.2(5) . . ?
C33 C32 H32 118.8 . . ?
C31 C32 H32 118.8 . . ?
Pd1 C32 H32 127.1 . . ?
C32 C33 C34 126.8(8) . . ?
C32 C33 Pd1 68.6(5) . . ?
C34 C33 Pd1 124.0(5) . . ?
C32 C33 H33 116.6 . . ?
C34 C33 H33 116.6 . . ?
Pd1 C33 H33 77.4 . . ?
C35 C34 C39 118.2(8) . . ?
C35 C34 C33 124.3(8) . . ?
C39 C34 C33 117.5(8) . . ?
C36 C35 C34 123.2(10) . . ?
C36 C35 H35 118.4 . . ?
C34 C35 H35 118.4 . . ?
C35 C36 C37 119.9(10) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C36 C37 C38 122.4(9) . . ?
C36 C37 H37 118.8 . . ?
C38 C37 H37 118.8 . . ?
C37 C38 C39 116.2(9) . . ?
C37 C38 H38 121.9 . . ?
C39 C38 H38 121.9 . . ?
C34 C39 C38 120.0(9) . . ?
C34 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N5 C1 N2 -0.1(7) . . . . ?
C18 N5 C1 N2 175.4(6) . . . . ?
C3 N2 C1 N5 0.0(7) . . . . ?
C6 N2 C1 N5 -171.4(5) . . . . ?
C1 N2 C3 C4 0.1(7) . . . . ?
C6 N2 C3 C4 171.9(6) . . . . ?
N2 C3 C4 N5 -0.1(7) . . . . ?
C1 N5 C4 C3 0.1(7) . . . . ?
C18 N5 C4 C3 -175.4(6) . . . . ?
C1 N2 C6 C7 76.4(8) . . . . ?
C3 N2 C6 C7 -93.9(7) . . . . ?
C1 N2 C6 C11 -108.3(7) . . . . ?
C3 N2 C6 C11 81.4(8) . . . . ?
C11 C6 C7 C8 0.5(10) . . . . ?
N2 C6 C7 C8 175.4(6) . . . . ?
C11 C6 C7 C12 -176.1(7) . . . . ?
N2 C6 C7 C12 -1.2(10) . . . . ?
C6 C7 C8 C9 -3.2(11) . . . . ?
C12 C7 C8 C9 173.4(7) . . . . ?
C7 C8 C9 C10 3.7(11) . . . . ?
C8 C9 C10 C11 -1.3(11) . . . . ?
C9 C10 C11 C6 -1.3(10) . . . . ?
C9 C10 C11 C15 -179.9(6) . . . . ?
C7 C6 C11 C10 1.7(10) . . . . ?
N2 C6 C11 C10 -173.2(6) . . . . ?
C7 C6 C11 C15 -179.7(7) . . . . ?
N2 C6 C11 C15 5.4(9) . . . . ?
C8 C7 C12 C14 41.6(10) . . . . ?
C6 C7 C12 C14 -142.0(7) . . . . ?
C8 C7 C12 C13 -83.1(9) . . . . ?
C6 C7 C12 C13 93.3(8) . . . . ?
C10 C11 C15 C17 -47.3(9) . . . . ?
C6 C11 C15 C17 134.2(7) . . . . ?
C10 C11 C15 C16 76.3(8) . . . . ?
C6 C11 C15 C16 -102.3(7) . . . . ?
C1 N5 C18 C19 -94.5(8) . . . . ?
C4 N5 C18 C19 80.4(8) . . . . ?
C1 N5 C18 C23 85.9(8) . . . . ?
C4 N5 C18 C23 -99.3(7) . . . . ?
C23 C18 C19 C20 1.4(11) . . . . ?
N5 C18 C19 C20 -178.2(7) . . . . ?
C23 C18 C19 C24 -177.0(7) . . . . ?
N5 C18 C19 C24 3.4(10) . . . . ?
C18 C19 C20 C21 -0.4(12) . . . . ?
C24 C19 C20 C21 178.0(7) . . . . ?
C19 C20 C21 C22 -1.0(13) . . . . ?
C20 C21 C22 C23 1.4(13) . . . . ?
C21 C22 C23 C18 -0.5(12) . . . . ?
C21 C22 C23 C27 -178.0(8) . . . . ?
C19 C18 C23 C22 -1.0(11) . . . . ?
N5 C18 C23 C22 178.7(6) . . . . ?
C19 C18 C23 C27 176.4(7) . . . . ?
N5 C18 C23 C27 -4.0(10) . . . . ?
C20 C19 C24 C26 -74.5(9) . . . . ?
C18 C19 C24 C26 103.9(8) . . . . ?
C20 C19 C24 C25 49.3(10) . . . . ?
C18 C19 C24 C25 -132.3(7) . . . . ?
C22 C23 C27 C28 -52.2(10) . . . . ?
C18 C23 C27 C28 130.5(8) . . . . ?
C22 C23 C27 C29 70.7(8) . . . . ?
C18 C23 C27 C29 -106.6(8) . . . . ?
Pd1 C31 C32 C33 -56.9(7) . . . . ?
C31 C32 C33 C34 173.3(8) . . . . ?
Pd1 C32 C33 C34 117.2(8) . . . . ?
C31 C32 C33 Pd1 56.1(7) . . . . ?
C32 C33 C34 C35 -18.8(12) . . . . ?
Pd1 C33 C34 C35 68.7(10) . . . . ?
C32 C33 C34 C39 157.4(8) . . . . ?
Pd1 C33 C34 C39 -115.1(8) . . . . ?
C39 C34 C35 C36 0.0(12) . . . . ?
C33 C34 C35 C36 176.1(8) . . . . ?
C34 C35 C36 C37 -2.2(13) . . . . ?
C35 C36 C37 C38 3.4(13) . . . . ?
C36 C37 C38 C39 -2.4(12) . . . . ?
C35 C34 C39 C38 1.0(12) . . . . ?
C33 C34 C39 C38 -175.4(7) . . . . ?
C37 C38 C39 C34 0.2(12) . . . . ?

#==============================================================================
# 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        '[IPrH][Pd(cin)Cl2]'
####################################################################### 
# 
# 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_IPrstarHPdcinCl2
_database_code_depnum_ccdc_archive 'CCDC 1439390'
_audit_update_record             
;
2015-11-28 deposited with the CCDC.
2017-05-11 downloaded from the CCDC.
;
_audit_creation_date             2015-11-26
_audit_creation_method           'by CrystalStructure 4.1'

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

_chemical_formula_sum            'C79 H68 Cl4 N2 Pd'
_chemical_formula_moiety         'C69 H57 N2, C9 H9 Cl2 Pd, C H2 Cl2'
_chemical_formula_weight         1293.63
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
_space_group_IT_number           15
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
#------------------------------------------------------------------------------
_cell_length_a                   24.916(4)
_cell_length_b                   12.0855(18)
_cell_length_c                   42.544(6)
_cell_angle_alpha                90.0000
_cell_angle_beta                 97.650(4)
_cell_angle_gamma                90.0000
_cell_volume                     12697(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6533
_cell_measurement_theta_min      1.80
_cell_measurement_theta_max      25.30
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5360.00
_exptl_absorpt_coefficient_mu    0.508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.855
_exptl_absorpt_correction_T_max  0.990

#==============================================================================
# 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            145873
_diffrn_reflns_av_R_equivalents  0.0890
_diffrn_reflns_theta_max         25.373
_diffrn_reflns_theta_min         1.649
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_limit_l_max       51
_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             11652
_reflns_number_gt                8149
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0517
_refine_ls_wR_factor_ref         0.1380
_refine_ls_wR_factor_gt          0.1177
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         11652
_refine_ls_number_parameters     787
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0488P)²+54.8400P] 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          0.001
_refine_diff_density_max         1.49
_refine_diff_density_min         -0.75
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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)
;

#==============================================================================
# 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 0.19631(2) 0.69847(3) 0.38932(2) 0.04314(11) Uani 1 1 d . . . . .
Cl1 Cl 0.28554(5) 0.68699(10) 0.41790(2) 0.0471(3) Uani 1 1 d . . . . .
Cl2 Cl 0.22628(5) 0.69438(10) 0.33864(2) 0.0490(3) Uani 1 1 d . . . . .
Cl91 Cl 0.40043(9) 0.67611(18) 0.50074(4) 0.1094(7) Uani 1 1 d . . . . .
Cl92 Cl 0.45693(17) 0.8572(3) 0.47483(12) 0.126(2) Uani 0.597(7) 1 d . . P A 1
Cl9A Cl 0.4304(4) 0.8945(5) 0.5050(2) 0.158(4) Uani 0.403(7) 1 d . . P A 2
N2 N 0.29282(13) 0.3988(3) 0.39037(6) 0.0311(7) Uani 1 1 d . . . . .
N5 N 0.34693(12) 0.4649(3) 0.35921(6) 0.0315(7) Uani 1 1 d . . . . .
C1 C 0.30025(15) 0.4819(3) 0.37087(8) 0.0315(8) Uani 1 1 d . . . . .
H1 H 0.2765 0.5429 0.3660 0.038 Uiso 1 1 calc R U . . .
C3 C 0.33597(16) 0.3256(3) 0.39102(8) 0.0356(9) Uani 1 1 d . . . . .
H3 H 0.3408 0.2588 0.4028 0.043 Uiso 1 1 calc R U . . .
C4 C 0.36964(17) 0.3673(3) 0.37168(8) 0.0366(9) Uani 1 1 d . . . . .
H4 H 0.4028 0.3356 0.3674 0.044 Uiso 1 1 calc R U . . .
C6 C 0.24414(15) 0.3855(3) 0.40598(8) 0.0305(8) Uani 1 1 d . . . . .
C7 C 0.19592(16) 0.3589(3) 0.38735(8) 0.0340(9) Uani 1 1 d . . . . .
C8 C 0.14979(16) 0.3457(4) 0.40211(9) 0.0380(9) Uani 1 1 d . . . . .
H8 H 0.1162 0.3302 0.3895 0.046 Uiso 1 1 calc R U . . .
C9 C 0.15139(17) 0.3546(4) 0.43482(9) 0.0378(9) Uani 1 1 d . . . . .
C10 C 0.20073(17) 0.3790(3) 0.45255(8) 0.0367(9) Uani 1 1 d . . . . .
H10 H 0.2024 0.3838 0.4750 0.044 Uiso 1 1 calc R U . . .
C11 C 0.24777(16) 0.3968(3) 0.43909(8) 0.0339(9) Uani 1 1 d . . . . .
C12 C 0.19256(16) 0.3356(3) 0.35168(8) 0.0332(9) Uani 1 1 d . . . . .
H12 H 0.2171 0.3894 0.3428 0.040 Uiso 1 1 calc R U . . .
C13 C 0.21298(15) 0.2190(3) 0.34566(8) 0.0349(9) Uani 1 1 d . . . . .
C14 C 0.22547(18) 0.1406(4) 0.36934(9) 0.0432(10) Uani 1 1 d . . . . .
H14 H 0.2235 0.1601 0.3908 0.052 Uiso 1 1 calc R U . . .
C15 C 0.24073(19) 0.0350(4) 0.36218(10) 0.0493(11) Uani 1 1 d . . . . .
H15 H 0.2488 -0.0178 0.3787 0.059 Uiso 1 1 calc R U . . .
C16 C 0.24446(19) 0.0051(4) 0.33113(11) 0.0488(11) Uani 1 1 d . . . . .
H16 H 0.2549 -0.0678 0.3262 0.059 Uiso 1 1 calc R U . . .
C17 C 0.23265(17) 0.0834(4) 0.30740(9) 0.0450(11) Uani 1 1 d . . . . .
H17 H 0.2354 0.0642 0.2860 0.054 Uiso 1 1 calc R U . . .
C18 C 0.21710(16) 0.1882(4) 0.31448(9) 0.0382(9) Uani 1 1 d . . . . .
H18 H 0.2090 0.2406 0.2979 0.046 Uiso 1 1 calc R U . . .
C19 C 0.13527(16) 0.3541(3) 0.33441(8) 0.0333(9) Uani 1 1 d . . . . .
C20 C 0.11927(18) 0.4586(4) 0.32407(9) 0.0420(10) Uani 1 1 d . . . . .
H20 H 0.1444 0.5180 0.3269 0.050 Uiso 1 1 calc R U . . .
C21 C 0.06716(19) 0.4778(4) 0.30966(10) 0.0480(11) Uani 1 1 d . . . . .
H21 H 0.0565 0.5504 0.3029 0.058 Uiso 1 1 calc R U . . .
C22 C 0.03046(18) 0.3919(4) 0.30511(10) 0.0471(11) Uani 1 1 d . . . . .
H22 H -0.0053 0.4048 0.2949 0.057 Uiso 1 1 calc R U . . .
C23 C 0.04582(17) 0.2880(4) 0.31537(9) 0.0420(10) Uani 1 1 d . . . . .
H23 H 0.0205 0.2289 0.3125 0.050 Uiso 1 1 calc R U . . .
C24 C 0.09781(16) 0.2682(3) 0.32989(8) 0.0370(9) Uani 1 1 d . . . . .
H24 H 0.1081 0.1956 0.3368 0.044 Uiso 1 1 calc R U . . .
C25 C 0.10070(18) 0.3390(4) 0.45001(9) 0.0497(12) Uani 1 1 d . . . . .
H25A H 0.0808 0.2743 0.4407 0.060 Uiso 1 1 calc R U . . .
H25B H 0.0778 0.4049 0.4464 0.060 Uiso 1 1 calc R U . . .
H25C H 0.1104 0.3275 0.4729 0.060 Uiso 1 1 calc R U . . .
C26 C 0.30154(16) 0.4230(3) 0.45973(8) 0.0352(9) Uani 1 1 d . . . . .
H26 H 0.3192 0.4830 0.4486 0.042 Uiso 1 1 calc R U . . .
C27 C 0.33999(17) 0.3252(3) 0.46220(8) 0.0388(10) Uani 1 1 d . . . . .
C28 C 0.32115(18) 0.2159(4) 0.46115(8) 0.0427(10) Uani 1 1 d . . . . .
H28 H 0.2836 0.2013 0.4608 0.051 Uiso 1 1 calc R U . . .
C29 C 0.3573(2) 0.1292(4) 0.46057(10) 0.0555(13) Uani 1 1 d . . . . .
H29 H 0.3445 0.0551 0.4599 0.067 Uiso 1 1 calc R U . . .
C30 C 0.4120(2) 0.1495(5) 0.46095(11) 0.0642(15) Uani 1 1 d . . . . .
H30 H 0.4364 0.0898 0.4598 0.077 Uiso 1 1 calc R U . . .
C31 C 0.4308(2) 0.2562(5) 0.46296(11) 0.0617(14) Uani 1 1 d . . . . .
H31 H 0.4685 0.2702 0.4638 0.074 Uiso 1 1 calc R U . . .
C32 C 0.39530(19) 0.3432(4) 0.46368(10) 0.0491(11) Uani 1 1 d . . . . .
H32 H 0.4089 0.4168 0.4652 0.059 Uiso 1 1 calc R U . . .
C33 C 0.29289(17) 0.4698(3) 0.49225(8) 0.0369(9) Uani 1 1 d . . . . .
C34 C 0.26430(19) 0.5674(4) 0.49389(9) 0.0454(11) Uani 1 1 d . . . . .
H34 H 0.2504 0.6045 0.4748 0.055 Uiso 1 1 calc R U . . .
C35 C 0.2556(2) 0.6118(4) 0.52257(10) 0.0538(12) Uani 1 1 d . . . . .
H35 H 0.2354 0.6782 0.5232 0.065 Uiso 1 1 calc R U . . .
C36 C 0.2766(2) 0.5591(4) 0.55065(10) 0.0552(13) Uani 1 1 d . . . . .
H36 H 0.2703 0.5886 0.5705 0.066 Uiso 1 1 calc R U . . .
C37 C 0.3063(2) 0.4645(4) 0.54934(9) 0.0505(12) Uani 1 1 d . . . . .
H37 H 0.3217 0.4297 0.5685 0.061 Uiso 1 1 calc R U . . .
C38 C 0.31419(18) 0.4185(4) 0.52031(8) 0.0419(10) Uani 1 1 d . . . . .
H38 H 0.3342 0.3518 0.5197 0.050 Uiso 1 1 calc R U . . .
C39 C 0.36509(15) 0.5283(3) 0.33344(8) 0.0319(8) Uani 1 1 d . . . . .
C40 C 0.35388(15) 0.4842(3) 0.30271(8) 0.0322(8) Uani 1 1 d . . . . .
C41 C 0.37097(16) 0.5468(3) 0.27845(8) 0.0349(9) Uani 1 1 d . . . . .
H41 H 0.3635 0.5204 0.2573 0.042 Uiso 1 1 calc R U . . .
C42 C 0.39836(15) 0.6457(3) 0.28389(8) 0.0348(9) Uani 1 1 d . . . . .
C43 C 0.40818(15) 0.6860(3) 0.31476(8) 0.0336(8) Uani 1 1 d . . . . .
H43 H 0.4266 0.7545 0.3186 0.040 Uiso 1 1 calc R U . . .
C44 C 0.39171(15) 0.6284(3) 0.34011(8) 0.0327(9) Uani 1 1 d . . . . .
C45 C 0.32491(16) 0.3744(3) 0.29502(8) 0.0332(9) Uani 1 1 d . . . . .
H45 H 0.3121 0.3487 0.3151 0.040 Uiso 1 1 calc R U . . .
C46 C 0.36390(15) 0.2866(3) 0.28621(8) 0.0336(9) Uani 1 1 d . . . . .
C47 C 0.37778(16) 0.1972(3) 0.30614(9) 0.0387(9) Uani 1 1 d . . . . .
H47 H 0.3614 0.1897 0.3250 0.046 Uiso 1 1 calc R U . . .
C48 C 0.41502(18) 0.1185(4) 0.29917(10) 0.0454(10) Uani 1 1 d . . . . .
H48 H 0.4247 0.0593 0.3135 0.054 Uiso 1 1 calc R U . . .
C49 C 0.43796(18) 0.1265(4) 0.27139(10) 0.0471(11) Uani 1 1 d . . . . .
H49 H 0.4633 0.0726 0.2664 0.057 Uiso 1 1 calc R U . . .
C50 C 0.42376(18) 0.2133(4) 0.25091(10) 0.0456(10) Uani 1 1 d . . . . .
H50 H 0.4394 0.2189 0.2318 0.055 Uiso 1 1 calc R U . . .
C51 C 0.38701(17) 0.2925(4) 0.25793(9) 0.0402(9) Uani 1 1 d . . . . .
H51 H 0.3773 0.3513 0.2435 0.048 Uiso 1 1 calc R U . . .
C52 C 0.27409(16) 0.3900(3) 0.27082(8) 0.0334(9) Uani 1 1 d . . . . .
C53 C 0.25995(16) 0.3155(3) 0.24606(8) 0.0374(9) Uani 1 1 d . . . . .
H53 H 0.2836 0.2561 0.2428 0.045 Uiso 1 1 calc R U . . .
C54 C 0.21145(18) 0.3279(4) 0.22614(9) 0.0432(10) Uani 1 1 d . . . . .
H54 H 0.2022 0.2775 0.2092 0.052 Uiso 1 1 calc R U . . .
C55 C 0.17683(18) 0.4128(4) 0.23088(10) 0.0447(10) Uani 1 1 d . . . . .
H55 H 0.1438 0.4210 0.2171 0.054 Uiso 1 1 calc R U . . .
C56 C 0.18994(17) 0.4865(4) 0.25560(10) 0.0426(10) Uani 1 1 d . . . . .
H56 H 0.1657 0.5446 0.2590 0.051 Uiso 1 1 calc R U . . .
C57 C 0.23835(16) 0.4754(3) 0.27534(9) 0.0375(9) Uani 1 1 d . . . . .
H57 H 0.2474 0.5266 0.2922 0.045 Uiso 1 1 calc R U . . .
C58 C 0.41725(18) 0.7070(4) 0.25648(9) 0.0422(10) Uani 1 1 d . . . . .
H58A H 0.3912 0.6960 0.2374 0.051 Uiso 1 1 calc R U . . .
H58B H 0.4528 0.6788 0.2528 0.051 Uiso 1 1 calc R U . . .
H58C H 0.4201 0.7862 0.2615 0.051 Uiso 1 1 calc R U . . .
C59 C 0.40448(16) 0.6706(3) 0.37419(8) 0.0351(9) Uani 1 1 d . . . . .
H59 H 0.3714 0.6576 0.3847 0.042 Uiso 1 1 calc R U . . .
C60 C 0.45040(17) 0.6060(3) 0.39306(9) 0.0391(9) Uani 1 1 d . . . . .
C61 C 0.45167(19) 0.5956(4) 0.42557(9) 0.0527(12) Uani 1 1 d . . . . .
H61 H 0.4218 0.6209 0.4354 0.063 Uiso 1 1 calc R U . . .
C62 C 0.4957(2) 0.5489(5) 0.44390(11) 0.0643(14) Uani 1 1 d . . . . .
H62 H 0.4961 0.5439 0.4662 0.077 Uiso 1 1 calc R U . . .
C63 C 0.5390(2) 0.5092(5) 0.43021(12) 0.0669(15) Uani 1 1 d . . . . .
H63 H 0.5691 0.4765 0.4429 0.080 Uiso 1 1 calc R U . . .
C64 C 0.5380(2) 0.5177(5) 0.39777(12) 0.0720(16) Uani 1 1 d . . . . .
H64 H 0.5677 0.4915 0.3880 0.086 Uiso 1 1 calc R U . . .
C65 C 0.4935(2) 0.5647(4) 0.37949(10) 0.0549(13) Uani 1 1 d . . . . .
H65 H 0.4928 0.5684 0.3571 0.066 Uiso 1 1 calc R U . . .
C66 C 0.41621(17) 0.7946(3) 0.37635(8) 0.0372(9) Uani 1 1 d . . . . .
C67 C 0.4682(2) 0.8370(4) 0.38041(10) 0.0508(11) Uani 1 1 d . . . . .
H67 H 0.4981 0.7878 0.3812 0.061 Uiso 1 1 calc R U . . .
C68 C 0.4775(2) 0.9496(4) 0.38333(11) 0.0572(13) Uani 1 1 d . . . . .
H68 H 0.5136 0.9770 0.3861 0.069 Uiso 1 1 calc R U . . .
C69 C 0.4353(2) 1.0214(4) 0.38227(11) 0.0591(13) Uani 1 1 d . . . . .
H69 H 0.4417 1.0986 0.3846 0.071 Uiso 1 1 calc R U . . .
C70 C 0.3832(2) 0.9816(4) 0.37776(13) 0.0633(14) Uani 1 1 d . . . . .
H70 H 0.3535 1.0314 0.3766 0.076 Uiso 1 1 calc R U . . .
C71 C 0.3739(2) 0.8693(4) 0.37484(11) 0.0538(12) Uani 1 1 d . . . . .
H71 H 0.3377 0.8428 0.3717 0.065 Uiso 1 1 calc R U . . .
C81 C 0.15357(19) 0.6775(4) 0.42894(10) 0.0561(13) Uani 1 1 d . . . . .
H81A H 0.1621 0.6047 0.4229 0.067 Uiso 1 1 calc R U . . .
H81B H 0.1642 0.7018 0.4501 0.067 Uiso 1 1 calc R U . . .
C82 C 0.12544(19) 0.7485(4) 0.40694(11) 0.0530(12) Uani 1 1 d . . . . .
H82 H 0.1167 0.8215 0.4128 0.064 Uiso 1 1 calc R U . . .
C83 C 0.10996(18) 0.7096(4) 0.37539(11) 0.0501(11) Uani 1 1 d . . . . .
H83 H 0.1147 0.6338 0.3705 0.060 Uiso 1 1 calc R U . . .
C84 C 0.08639(18) 0.7868(4) 0.35007(10) 0.0476(11) Uani 1 1 d . . . . .
C85 C 0.1156(2) 0.8747(4) 0.33984(11) 0.0533(12) Uani 1 1 d . . . . .
H85 H 0.1527 0.8832 0.3481 0.064 Uiso 1 1 calc R U . . .
C86 C 0.0915(2) 0.9505(4) 0.31761(11) 0.0580(13) Uani 1 1 d . . . . .
H86 H 0.1121 1.0100 0.3109 0.070 Uiso 1 1 calc R U . . .
C87 C 0.0383(2) 0.9395(4) 0.30554(11) 0.0587(13) Uani 1 1 d . . . . .
H87 H 0.0218 0.9913 0.2905 0.070 Uiso 1 1 calc R U . . .
C88 C 0.0082(2) 0.8512(5) 0.31548(12) 0.0663(15) Uani 1 1 d . . . . .
H88 H -0.0290 0.8436 0.3073 0.080 Uiso 1 1 calc R U . . .
C89 C 0.03244(19) 0.7755(4) 0.33700(11) 0.0538(12) Uani 1 1 d . . . . .
H89 H 0.0120 0.7145 0.3430 0.065 Uiso 1 1 calc R U . . .
C91 C 0.3967(3) 0.8008(7) 0.4799(2) 0.117(3) Uani 1 1 d . . . . .
H91A H 0.3757 0.7884 0.4588 0.140 Uiso 0.597(7) 1 calc R U P A 1
H91B H 0.3764 0.8547 0.4913 0.140 Uiso 0.597(7) 1 calc R U P A 1
H91C H 0.4140 0.7936 0.4603 0.140 Uiso 0.403(7) 1 calc R U P A 2
H91D H 0.3585 0.8235 0.4740 0.140 Uiso 0.403(7) 1 calc R U P A 2


#==============================================================================
_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    'DIRDIF99-PATTY (Gould, et al., 1999)'
_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 C82 2.097(4) . ?
Pd1 C81 2.125(4) . ?
Pd1 C83 2.159(4) . ?
Pd1 Cl2 2.3745(11) . ?
Pd1 Cl1 2.3917(12) . ?
Cl91 C91 1.744(9) . ?
Cl92 C91 1.688(9) . ?
Cl9A C91 1.699(10) . ?
N2 C1 1.331(5) . ?
N2 C3 1.390(5) . ?
N2 C6 1.467(5) . ?
N5 C1 1.340(5) . ?
N5 C4 1.383(5) . ?
N5 C39 1.459(4) . ?
C1 H1 0.9500 . ?
C3 C4 1.348(5) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C6 C7 1.386(5) . ?
C6 C11 1.406(5) . ?
C7 C8 1.390(5) . ?
C7 C12 1.535(5) . ?
C8 C9 1.391(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.386(6) . ?
C9 C25 1.505(5) . ?
C10 C11 1.388(5) . ?
C10 H10 0.9500 . ?
C11 C26 1.534(5) . ?
C12 C13 1.532(6) . ?
C12 C19 1.532(5) . ?
C12 H12 1.0000 . ?
C13 C14 1.388(6) . ?
C13 C18 1.395(5) . ?
C14 C15 1.378(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.387(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.369(6) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.379(6) . ?
C19 C24 1.392(6) . ?
C20 C21 1.380(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.380(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.367(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.380(6) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.517(6) . ?
C26 C33 1.536(5) . ?
C26 H26 1.0000 . ?
C27 C32 1.388(6) . ?
C27 C28 1.400(6) . ?
C28 C29 1.385(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.381(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.370(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.377(7) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.385(6) . ?
C33 C38 1.387(5) . ?
C34 C35 1.376(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.393(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.367(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.392(6) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C44 1.390(5) . ?
C39 C40 1.405(5) . ?
C40 C41 1.392(5) . ?
C40 C45 1.526(5) . ?
C41 C42 1.380(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.392(5) . ?
C42 C58 1.509(5) . ?
C43 C44 1.391(5) . ?
C43 H43 0.9500 . ?
C44 C59 1.530(5) . ?
C45 C46 1.518(5) . ?
C45 C52 1.534(5) . ?
C45 H45 1.0000 . ?
C46 C47 1.389(5) . ?
C46 C51 1.403(5) . ?
C47 C48 1.388(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.383(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.380(6) . ?
C49 H49 0.9500 . ?
C50 C51 1.384(6) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 C57 1.393(6) . ?
C52 C53 1.395(5) . ?
C53 C54 1.389(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.372(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.384(6) . ?
C55 H55 0.9500 . ?
C56 C57 1.382(6) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.523(6) . ?
C59 C66 1.528(6) . ?
C59 H59 1.0000 . ?
C60 C65 1.379(6) . ?
C60 C61 1.385(5) . ?
C61 C62 1.379(7) . ?
C61 H61 0.9500 . ?
C62 C63 1.379(7) . ?
C62 H62 0.9500 . ?
C63 C64 1.381(7) . ?
C63 H63 0.9500 . ?
C64 C65 1.388(7) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C66 C67 1.382(6) . ?
C66 C71 1.383(6) . ?
C67 C68 1.384(7) . ?
C67 H67 0.9500 . ?
C68 C69 1.361(7) . ?
C68 H68 0.9500 . ?
C69 C70 1.373(7) . ?
C69 H69 0.9500 . ?
C70 C71 1.379(7) . ?
C70 H70 0.9500 . ?
C71 H71 0.9500 . ?
C81 C82 1.388(7) . ?
C81 H81A 0.9500 . ?
C81 H81B 0.9500 . ?
C82 C83 1.426(6) . ?
C82 H82 0.9500 . ?
C83 C84 1.486(6) . ?
C83 H83 0.9500 . ?
C84 C85 1.390(7) . ?
C84 C89 1.391(6) . ?
C85 C86 1.395(7) . ?
C85 H85 0.9500 . ?
C86 C87 1.361(7) . ?
C86 H86 0.9500 . ?
C87 C88 1.402(8) . ?
C87 H87 0.9500 . ?
C88 C89 1.376(7) . ?
C88 H88 0.9500 . ?
C89 H89 0.9500 . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 H91C 0.9900 . ?
C91 H91D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C82 Pd1 C81 38.38(18) . . ?
C82 Pd1 C83 39.12(18) . . ?
C81 Pd1 C83 68.83(18) . . ?
C82 Pd1 Cl2 135.41(13) . . ?
C81 Pd1 Cl2 165.71(15) . . ?
C83 Pd1 Cl2 100.04(12) . . ?
C82 Pd1 Cl1 127.23(13) . . ?
C81 Pd1 Cl1 96.89(14) . . ?
C83 Pd1 Cl1 165.54(12) . . ?
Cl2 Pd1 Cl1 94.41(4) . . ?
C1 N2 C3 108.8(3) . . ?
C1 N2 C6 123.8(3) . . ?
C3 N2 C6 127.2(3) . . ?
C1 N5 C4 108.7(3) . . ?
C1 N5 C39 124.7(3) . . ?
C4 N5 C39 125.8(3) . . ?
N2 C1 N5 108.3(3) . . ?
N2 C1 H1 125.8 . . ?
N5 C1 H1 125.8 . . ?
C4 C3 N2 107.0(3) . . ?
C4 C3 H3 126.5 . . ?
N2 C3 H3 126.5 . . ?
C3 C4 N5 107.3(4) . . ?
C3 C4 H4 126.4 . . ?
N5 C4 H4 126.4 . . ?
C7 C6 C11 122.0(3) . . ?
C7 C6 N2 118.2(3) . . ?
C11 C6 N2 119.7(3) . . ?
C6 C7 C8 118.3(3) . . ?
C6 C7 C12 122.5(3) . . ?
C8 C7 C12 119.1(3) . . ?
C7 C8 C9 121.9(4) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 H8 119.1 . . ?
C10 C9 C8 117.8(4) . . ?
C10 C9 C25 121.8(3) . . ?
C8 C9 C25 120.4(4) . . ?
C9 C10 C11 123.0(3) . . ?
C9 C10 H10 118.5 . . ?
C11 C10 H10 118.5 . . ?
C10 C11 C6 117.0(3) . . ?
C10 C11 C26 121.1(3) . . ?
C6 C11 C26 121.9(3) . . ?
C13 C12 C19 111.3(3) . . ?
C13 C12 C7 111.0(3) . . ?
C19 C12 C7 111.8(3) . . ?
C13 C12 H12 107.5 . . ?
C19 C12 H12 107.5 . . ?
C7 C12 H12 107.5 . . ?
C14 C13 C18 118.0(4) . . ?
C14 C13 C12 123.7(3) . . ?
C18 C13 C12 118.2(3) . . ?
C15 C14 C13 120.9(4) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 120.6(4) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C15 C16 C17 118.8(4) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
C18 C17 C16 120.7(4) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C13 121.0(4) . . ?
C17 C18 H18 119.5 . . ?
C13 C18 H18 119.5 . . ?
C20 C19 C24 118.6(4) . . ?
C20 C19 C12 119.8(4) . . ?
C24 C19 C12 121.5(4) . . ?
C19 C20 C21 120.7(4) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C20 C21 C22 120.1(4) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C23 C22 C21 119.6(4) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C24 120.5(4) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C23 C24 C19 120.3(4) . . ?
C23 C24 H24 119.8 . . ?
C19 C24 H24 119.8 . . ?
C9 C25 H25A 109.5 . . ?
C9 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C9 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C11 111.9(3) . . ?
C27 C26 C33 112.8(3) . . ?
C11 C26 C33 112.0(3) . . ?
C27 C26 H26 106.5 . . ?
C11 C26 H26 106.5 . . ?
C33 C26 H26 106.5 . . ?
C32 C27 C28 118.5(4) . . ?
C32 C27 C26 119.6(4) . . ?
C28 C27 C26 121.8(4) . . ?
C29 C28 C27 119.9(4) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C30 C29 C28 120.5(5) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C31 C30 C29 119.7(5) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C30 C31 C32 120.3(5) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C31 C32 C27 121.0(5) . . ?
C31 C32 H32 119.5 . . ?
C27 C32 H32 119.5 . . ?
C34 C33 C38 118.6(4) . . ?
C34 C33 C26 119.6(3) . . ?
C38 C33 C26 121.8(4) . . ?
C35 C34 C33 121.3(4) . . ?
C35 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
C34 C35 C36 119.8(5) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C37 C36 C35 119.4(4) . . ?
C37 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
C36 C37 C38 120.8(4) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 H37 119.6 . . ?
C33 C38 C37 120.1(4) . . ?
C33 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C44 C39 C40 123.4(3) . . ?
C44 C39 N5 119.4(3) . . ?
C40 C39 N5 117.2(3) . . ?
C41 C40 C39 116.2(4) . . ?
C41 C40 C45 119.8(3) . . ?
C39 C40 C45 124.0(3) . . ?
C42 C41 C40 122.6(3) . . ?
C42 C41 H41 118.7 . . ?
C40 C41 H41 118.7 . . ?
C41 C42 C43 118.8(3) . . ?
C41 C42 C58 119.6(3) . . ?
C43 C42 C58 121.6(4) . . ?
C44 C43 C42 121.6(4) . . ?
C44 C43 H43 119.2 . . ?
C42 C43 H43 119.2 . . ?
C39 C44 C43 117.3(3) . . ?
C39 C44 C59 121.1(3) . . ?
C43 C44 C59 121.5(3) . . ?
C46 C45 C40 111.1(3) . . ?
C46 C45 C52 114.8(3) . . ?
C40 C45 C52 111.2(3) . . ?
C46 C45 H45 106.4 . . ?
C40 C45 H45 106.4 . . ?
C52 C45 H45 106.4 . . ?
C47 C46 C51 117.7(4) . . ?
C47 C46 C45 120.6(3) . . ?
C51 C46 C45 121.7(3) . . ?
C48 C47 C46 121.5(4) . . ?
C48 C47 H47 119.3 . . ?
C46 C47 H47 119.3 . . ?
C49 C48 C47 119.9(4) . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C50 C49 C48 119.5(4) . . ?
C50 C49 H49 120.3 . . ?
C48 C49 H49 120.3 . . ?
C49 C50 C51 120.7(4) . . ?
C49 C50 H50 119.6 . . ?
C51 C50 H50 119.6 . . ?
C50 C51 C46 120.6(4) . . ?
C50 C51 H51 119.7 . . ?
C46 C51 H51 119.7 . . ?
C57 C52 C53 118.7(4) . . ?
C57 C52 C45 119.0(3) . . ?
C53 C52 C45 122.0(4) . . ?
C54 C53 C52 120.2(4) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C55 C54 C53 120.3(4) . . ?
C55 C54 H54 119.9 . . ?
C53 C54 H54 119.9 . . ?
C54 C55 C56 120.2(4) . . ?
C54 C55 H55 119.9 . . ?
C56 C55 H55 119.9 . . ?
C57 C56 C55 119.9(4) . . ?
C57 C56 H56 120.0 . . ?
C55 C56 H56 120.0 . . ?
C56 C57 C52 120.7(4) . . ?
C56 C57 H57 119.7 . . ?
C52 C57 H57 119.7 . . ?
C42 C58 H58A 109.5 . . ?
C42 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C42 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 C66 110.3(3) . . ?
C60 C59 C44 112.0(3) . . ?
C66 C59 C44 113.5(3) . . ?
C60 C59 H59 106.9 . . ?
C66 C59 H59 106.9 . . ?
C44 C59 H59 106.9 . . ?
C65 C60 C61 118.0(4) . . ?
C65 C60 C59 122.5(3) . . ?
C61 C60 C59 119.3(4) . . ?
C62 C61 C60 120.8(5) . . ?
C62 C61 H61 119.6 . . ?
C60 C61 H61 119.6 . . ?
C63 C62 C61 120.8(4) . . ?
C63 C62 H62 119.6 . . ?
C61 C62 H62 119.6 . . ?
C62 C63 C64 119.1(5) . . ?
C62 C63 H63 120.5 . . ?
C64 C63 H63 120.5 . . ?
C63 C64 C65 119.8(5) . . ?
C63 C64 H64 120.1 . . ?
C65 C64 H64 120.1 . . ?
C60 C65 C64 121.5(4) . . ?
C60 C65 H65 119.3 . . ?
C64 C65 H65 119.3 . . ?
C67 C66 C71 117.4(4) . . ?
C67 C66 C59 122.6(4) . . ?
C71 C66 C59 119.9(4) . . ?
C66 C67 C68 121.2(5) . . ?
C66 C67 H67 119.4 . . ?
C68 C67 H67 119.4 . . ?
C69 C68 C67 120.3(5) . . ?
C69 C68 H68 119.8 . . ?
C67 C68 H68 119.8 . . ?
C68 C69 C70 119.6(5) . . ?
C68 C69 H69 120.2 . . ?
C70 C69 H69 120.2 . . ?
C69 C70 C71 120.1(5) . . ?
C69 C70 H70 119.9 . . ?
C71 C70 H70 119.9 . . ?
C70 C71 C66 121.3(5) . . ?
C70 C71 H71 119.3 . . ?
C66 C71 H71 119.3 . . ?
C82 C81 Pd1 69.7(2) . . ?
C82 C81 H81A 120.0 . . ?
Pd1 C81 H81A 74.9 . . ?
C82 C81 H81B 120.0 . . ?
Pd1 C81 H81B 127.4 . . ?
H81A C81 H81B 120.0 . . ?
C81 C82 C83 118.7(5) . . ?
C81 C82 Pd1 71.9(3) . . ?
C83 C82 Pd1 72.8(3) . . ?
C81 C82 H82 120.6 . . ?
C83 C82 H82 120.6 . . ?
Pd1 C82 H82 126.5 . . ?
C82 C83 C84 120.5(4) . . ?
C82 C83 Pd1 68.1(3) . . ?
C84 C83 Pd1 121.4(3) . . ?
C82 C83 H83 119.8 . . ?
C84 C83 H83 119.8 . . ?
Pd1 C83 H83 81.4 . . ?
C85 C84 C89 118.0(4) . . ?
C85 C84 C83 122.2(4) . . ?
C89 C84 C83 119.7(4) . . ?
C84 C85 C86 121.1(5) . . ?
C84 C85 H85 119.4 . . ?
C86 C85 H85 119.4 . . ?
C87 C86 C85 120.1(5) . . ?
C87 C86 H86 119.9 . . ?
C85 C86 H86 119.9 . . ?
C86 C87 C88 119.6(5) . . ?
C86 C87 H87 120.2 . . ?
C88 C87 H87 120.2 . . ?
C89 C88 C87 120.1(5) . . ?
C89 C88 H88 119.9 . . ?
C87 C88 H88 119.9 . . ?
C88 C89 C84 121.0(5) . . ?
C88 C89 H89 119.5 . . ?
C84 C89 H89 119.5 . . ?
Cl92 C91 Cl91 115.2(5) . . ?
Cl9A C91 Cl91 105.6(5) . . ?
Cl92 C91 H91A 108.5 . . ?
Cl91 C91 H91A 108.5 . . ?
Cl92 C91 H91B 108.5 . . ?
Cl91 C91 H91B 108.5 . . ?
H91A C91 H91B 107.5 . . ?
Cl9A C91 H91C 110.6 . . ?
Cl91 C91 H91C 110.6 . . ?
Cl9A C91 H91D 110.6 . . ?
Cl91 C91 H91D 110.6 . . ?
H91C C91 H91D 108.8 . . ?

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 -0.5(4) . . . . ?
C6 N2 C1 N5 -175.8(3) . . . . ?
C4 N5 C1 N2 0.3(4) . . . . ?
C39 N5 C1 N2 170.2(3) . . . . ?
C1 N2 C3 C4 0.6(4) . . . . ?
C6 N2 C3 C4 175.7(3) . . . . ?
N2 C3 C4 N5 -0.4(4) . . . . ?
C1 N5 C4 C3 0.1(4) . . . . ?
C39 N5 C4 C3 -169.7(3) . . . . ?
C1 N2 C6 C7 69.0(5) . . . . ?
C3 N2 C6 C7 -105.4(4) . . . . ?
C1 N2 C6 C11 -112.8(4) . . . . ?
C3 N2 C6 C11 72.8(5) . . . . ?
C11 C6 C7 C8 1.5(6) . . . . ?
N2 C6 C7 C8 179.7(3) . . . . ?
C11 C6 C7 C12 -174.1(4) . . . . ?
N2 C6 C7 C12 4.1(5) . . . . ?
C6 C7 C8 C9 -2.4(6) . . . . ?
C12 C7 C8 C9 173.4(4) . . . . ?
C7 C8 C9 C10 1.0(6) . . . . ?
C7 C8 C9 C25 -179.6(4) . . . . ?
C8 C9 C10 C11 1.2(6) . . . . ?
C25 C9 C10 C11 -178.2(4) . . . . ?
C9 C10 C11 C6 -2.0(6) . . . . ?
C9 C10 C11 C26 -179.7(4) . . . . ?
C7 C6 C11 C10 0.6(6) . . . . ?
N2 C6 C11 C10 -177.6(3) . . . . ?
C7 C6 C11 C26 178.2(4) . . . . ?
N2 C6 C11 C26 0.1(6) . . . . ?
C6 C7 C12 C13 77.9(5) . . . . ?
C8 C7 C12 C13 -97.7(4) . . . . ?
C6 C7 C12 C19 -157.2(4) . . . . ?
C8 C7 C12 C19 27.2(5) . . . . ?
C19 C12 C13 C14 -116.9(4) . . . . ?
C7 C12 C13 C14 8.4(5) . . . . ?
C19 C12 C13 C18 60.3(4) . . . . ?
C7 C12 C13 C18 -174.5(3) . . . . ?
C18 C13 C14 C15 -0.9(6) . . . . ?
C12 C13 C14 C15 176.3(4) . . . . ?
C13 C14 C15 C16 0.6(7) . . . . ?
C14 C15 C16 C17 0.1(7) . . . . ?
C15 C16 C17 C18 -0.6(7) . . . . ?
C16 C17 C18 C13 0.3(6) . . . . ?
C14 C13 C18 C17 0.4(6) . . . . ?
C12 C13 C18 C17 -176.9(4) . . . . ?
C13 C12 C19 C20 -149.7(3) . . . . ?
C7 C12 C19 C20 85.6(4) . . . . ?
C13 C12 C19 C24 32.9(4) . . . . ?
C7 C12 C19 C24 -91.9(4) . . . . ?
C24 C19 C20 C21 0.3(6) . . . . ?
C12 C19 C20 C21 -177.3(3) . . . . ?
C19 C20 C21 C22 -0.7(6) . . . . ?
C20 C21 C22 C23 1.0(6) . . . . ?
C21 C22 C23 C24 -0.7(6) . . . . ?
C22 C23 C24 C19 0.3(6) . . . . ?
C20 C19 C24 C23 -0.1(5) . . . . ?
C12 C19 C24 C23 177.4(3) . . . . ?
C10 C11 C26 C27 105.9(4) . . . . ?
C6 C11 C26 C27 -71.6(5) . . . . ?
C10 C11 C26 C33 -22.0(5) . . . . ?
C6 C11 C26 C33 160.5(4) . . . . ?
C11 C26 C27 C32 144.9(3) . . . . ?
C33 C26 C27 C32 -87.6(4) . . . . ?
C11 C26 C27 C28 -31.3(5) . . . . ?
C33 C26 C27 C28 96.2(4) . . . . ?
C32 C27 C28 C29 -2.1(5) . . . . ?
C26 C27 C28 C29 174.1(3) . . . . ?
C27 C28 C29 C30 -0.1(6) . . . . ?
C28 C29 C30 C31 2.1(7) . . . . ?
C29 C30 C31 C32 -1.8(7) . . . . ?
C30 C31 C32 C27 -0.4(7) . . . . ?
C28 C27 C32 C31 2.4(6) . . . . ?
C26 C27 C32 C31 -173.9(4) . . . . ?
C27 C26 C33 C34 172.0(4) . . . . ?
C11 C26 C33 C34 -60.6(5) . . . . ?
C27 C26 C33 C38 -6.3(5) . . . . ?
C11 C26 C33 C38 121.2(4) . . . . ?
C38 C33 C34 C35 -1.8(7) . . . . ?
C26 C33 C34 C35 179.9(4) . . . . ?
C33 C34 C35 C36 1.0(7) . . . . ?
C34 C35 C36 C37 1.0(7) . . . . ?
C35 C36 C37 C38 -2.2(7) . . . . ?
C34 C33 C38 C37 0.6(6) . . . . ?
C26 C33 C38 C37 178.9(4) . . . . ?
C36 C37 C38 C33 1.4(7) . . . . ?
C1 N5 C39 C44 84.0(5) . . . . ?
C4 N5 C39 C44 -107.8(4) . . . . ?
C1 N5 C39 C40 -95.4(4) . . . . ?
C4 N5 C39 C40 72.8(5) . . . . ?
C44 C39 C40 C41 -0.1(6) . . . . ?
N5 C39 C40 C41 179.2(3) . . . . ?
C44 C39 C40 C45 179.7(4) . . . . ?
N5 C39 C40 C45 -0.9(5) . . . . ?
C39 C40 C41 C42 1.2(6) . . . . ?
C45 C40 C41 C42 -178.6(4) . . . . ?
C40 C41 C42 C43 -1.6(6) . . . . ?
C40 C41 C42 C58 178.0(4) . . . . ?
C41 C42 C43 C44 0.8(6) . . . . ?
C58 C42 C43 C44 -178.7(4) . . . . ?
C40 C39 C44 C43 -0.6(6) . . . . ?
N5 C39 C44 C43 -179.9(3) . . . . ?
C40 C39 C44 C59 -178.0(4) . . . . ?
N5 C39 C44 C59 2.7(5) . . . . ?
C42 C43 C44 C39 0.2(6) . . . . ?
C42 C43 C44 C59 177.6(4) . . . . ?
C41 C40 C45 C46 71.9(4) . . . . ?
C39 C40 C45 C46 -108.0(4) . . . . ?
C41 C40 C45 C52 -57.3(5) . . . . ?
C39 C40 C45 C52 122.9(4) . . . . ?
C40 C45 C46 C47 111.2(4) . . . . ?
C52 C45 C46 C47 -121.6(4) . . . . ?
C40 C45 C46 C51 -68.9(4) . . . . ?
C52 C45 C46 C51 58.3(5) . . . . ?
C51 C46 C47 C48 2.8(6) . . . . ?
C45 C46 C47 C48 -177.3(4) . . . . ?
C46 C47 C48 C49 -2.0(6) . . . . ?
C47 C48 C49 C50 0.4(7) . . . . ?
C48 C49 C50 C51 0.2(7) . . . . ?
C49 C50 C51 C46 0.7(7) . . . . ?
C47 C46 C51 C50 -2.2(6) . . . . ?
C45 C46 C51 C50 177.9(4) . . . . ?
C46 C45 C52 C57 -174.2(3) . . . . ?
C40 C45 C52 C57 -47.0(4) . . . . ?
C46 C45 C52 C53 11.8(5) . . . . ?
C40 C45 C52 C53 139.0(4) . . . . ?
C57 C52 C53 C54 0.9(6) . . . . ?
C45 C52 C53 C54 175.0(3) . . . . ?
C52 C53 C54 C55 -0.7(6) . . . . ?
C53 C54 C55 C56 -0.2(6) . . . . ?
C54 C55 C56 C57 0.8(6) . . . . ?
C55 C56 C57 C52 -0.6(6) . . . . ?
C53 C52 C57 C56 -0.3(6) . . . . ?
C45 C52 C57 C56 -174.5(4) . . . . ?
C39 C44 C59 C60 73.3(5) . . . . ?
C43 C44 C59 C60 -104.0(4) . . . . ?
C39 C44 C59 C66 -160.9(4) . . . . ?
C43 C44 C59 C66 21.8(5) . . . . ?
C66 C59 C60 C65 -92.9(5) . . . . ?
C44 C59 C60 C65 34.5(6) . . . . ?
C66 C59 C60 C61 81.6(5) . . . . ?
C44 C59 C60 C61 -150.9(4) . . . . ?
C65 C60 C61 C62 2.3(7) . . . . ?
C59 C60 C61 C62 -172.5(5) . . . . ?
C60 C61 C62 C63 -1.4(8) . . . . ?
C61 C62 C63 C64 0.5(9) . . . . ?
C62 C63 C64 C65 -0.7(9) . . . . ?
C61 C60 C65 C64 -2.4(8) . . . . ?
C59 C60 C65 C64 172.2(5) . . . . ?
C63 C64 C65 C60 1.6(9) . . . . ?
C60 C59 C66 C67 29.2(5) . . . . ?
C44 C59 C66 C67 -97.4(4) . . . . ?
C60 C59 C66 C71 -149.6(4) . . . . ?
C44 C59 C66 C71 83.8(5) . . . . ?
C71 C66 C67 C68 1.0(6) . . . . ?
C59 C66 C67 C68 -177.8(4) . . . . ?
C66 C67 C68 C69 0.1(7) . . . . ?
C67 C68 C69 C70 -1.1(7) . . . . ?
C68 C69 C70 C71 1.1(8) . . . . ?
C69 C70 C71 C66 0.0(8) . . . . ?
C67 C66 C71 C70 -1.0(7) . . . . ?
C59 C66 C71 C70 177.8(4) . . . . ?
Pd1 C81 C82 C83 57.7(4) . . . . ?
C81 C82 C83 C84 -171.8(4) . . . . ?
Pd1 C82 C83 C84 -114.6(4) . . . . ?
C81 C82 C83 Pd1 -57.3(4) . . . . ?
C82 C83 C84 C85 64.4(6) . . . . ?
Pd1 C83 C84 C85 -17.1(6) . . . . ?
C82 C83 C84 C89 -112.2(5) . . . . ?
Pd1 C83 C84 C89 166.2(3) . . . . ?
C89 C84 C85 C86 1.2(7) . . . . ?
C83 C84 C85 C86 -175.5(4) . . . . ?
C84 C85 C86 C87 0.1(7) . . . . ?
C85 C86 C87 C88 -0.3(7) . . . . ?
C86 C87 C88 C89 -0.8(7) . . . . ?
C87 C88 C89 C84 2.1(7) . . . . ?
C85 C84 C89 C88 -2.3(7) . . . . ?
C83 C84 C89 C88 174.5(4) . . . . ?

#==============================================================================
# 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        '[IPr*H][Pd(cin)Cl2]'
