####################################################################### 
# 
# 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_151121d
_database_code_depnum_ccdc_archive 'CCDC 1469639'
_audit_update_record             
;
2016-11-16 deposited with the CCDC.
2016-11-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C83 H77 Cl5 F6 N2 O2 Pd'
_chemical_formula_weight         1532.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pmn2(1)

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

_cell_length_a                   30.455(3)
_cell_length_b                   12.1571(11)
_cell_length_c                   11.0990(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4109.4(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4504
_cell_measurement_theta_min      2.485
_cell_measurement_theta_max      20.098

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.32
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1580
_exptl_absorpt_coefficient_mu    0.446
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8417
_exptl_absorpt_correction_T_max  0.8704
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20305
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_sigmaI/netI    0.0778
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.48
_diffrn_reflns_theta_max         25.02
_reflns_number_total             7202
_reflns_number_gt                4923
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1659P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.09(6)
_refine_ls_number_reflns         7202
_refine_ls_number_parameters     525
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1214
_refine_ls_R_factor_gt           0.0822
_refine_ls_wR_factor_ref         0.2468
_refine_ls_wR_factor_gt          0.2176
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd2 Pd 0.5000 0.66500(5) 0.49856(10) 0.0423(3) Uani 1 2 d S . .
Cl1 Cl 0.55302(19) 0.5314(5) 0.5123(11) 0.0534(14) Uani 0.50 1 d P A 1
Cl2 Cl 0.5000 0.0494(19) -0.070(2) 0.202(9) Uani 0.50 2 d SP . .
Cl3 Cl 0.5000 0.0833(17) 0.1850(16) 0.156(6) Uani 0.50 2 d SP . .
Cl4 Cl 0.5000 0.5815(18) 0.9066(18) 0.168(7) Uani 0.50 2 d SP . .
Cl5 Cl 0.5000 0.3612(19) 0.8018(17) 0.182(7) Uani 0.50 2 d SP . .
Cl6 Cl 0.7309(5) 0.733(2) 0.8974(18) 0.241(10) Uani 0.50 1 d P . .
Cl7 Cl 0.7901(6) 0.9100(17) 0.9186(12) 0.217(7) Uani 0.50 1 d P . .
F1 F 0.5678(7) 0.387(3) 0.054(2) 0.120(9) Uani 0.62(5) 1 d P A 1
F2 F 0.5926(9) 0.276(2) 0.188(3) 0.149(13) Uani 0.62(5) 1 d P A 1
F3 F 0.5565(6) 0.420(3) 0.240(2) 0.123(13) Uani 0.62(5) 1 d P A 1
F1' F 0.5706(11) 0.335(4) 0.261(3) 0.121(18) Uani 0.38(5) 1 d P A 2
F2' F 0.5543(10) 0.462(3) 0.144(5) 0.131(18) Uani 0.38(5) 1 d P A 2
F3' F 0.5784(13) 0.314(4) 0.075(4) 0.120(17) Uani 0.38(5) 1 d P A 2
N1 N 0.54494(16) 0.7975(4) 0.4943(11) 0.0397(12) Uani 1 1 d . A .
O1 O 0.74565(18) 0.7214(5) 0.3105(6) 0.0570(16) Uani 1 1 d . . .
C1 C 0.5235(2) 0.8899(6) 0.4899(12) 0.049(2) Uani 1 1 d . . .
C2 C 0.5374(3) 1.0050(6) 0.4843(12) 0.053(2) Uani 1 1 d . A .
C3 C 0.5000 1.0665(8) 0.490(2) 0.057(3) Uani 1 2 d S . .
C4 C 0.5000 1.1818(9) 0.494(3) 0.073(4) Uani 1 2 d S . .
C5 C 0.5408(5) 1.2321(8) 0.4882(19) 0.096(4) Uani 1 1 d . . .
H5 H 0.5425 1.3085 0.4883 0.115 Uiso 1 1 calc R A .
C6 C 0.5786(4) 1.1718(8) 0.4823(18) 0.084(4) Uani 1 1 d . A .
H6 H 0.6051 1.2093 0.4763 0.101 Uiso 1 1 calc R . .
C7 C 0.5797(3) 1.0571(8) 0.4850(13) 0.069(3) Uani 1 1 d . . .
H7 H 0.6058 1.0174 0.4870 0.083 Uiso 1 1 calc R A .
C8 C 0.5914(2) 0.7945(6) 0.4931(14) 0.0462(17) Uani 1 1 d . . .
C9 C 0.6136(3) 0.7728(8) 0.5968(9) 0.046(2) Uani 1 1 d . A .
C10 C 0.6589(3) 0.7732(9) 0.5947(11) 0.055(3) Uani 1 1 d . . .
H10 H 0.6740 0.7602 0.6662 0.066 Uiso 1 1 calc R A .
C11 C 0.6823(2) 0.7916(6) 0.4943(14) 0.0523(18) Uani 1 1 d . A .
C12 C 0.6584(4) 0.8063(10) 0.3870(11) 0.059(3) Uani 1 1 d . . .
H12 H 0.6742 0.8144 0.3158 0.070 Uiso 1 1 calc R A .
C13 C 0.6140(3) 0.8093(9) 0.3801(10) 0.050(3) Uani 1 1 d . A .
C14 C 0.5901(4) 0.8290(9) 0.2631(11) 0.063(3) Uani 1 1 d . . .
H14 H 0.5624 0.8657 0.2833 0.075 Uiso 1 1 calc R A .
C15 C 0.6143(5) 0.9034(14) 0.1845(14) 0.106(5) Uani 1 1 d . A .
H15A H 0.5940 0.9506 0.1431 0.159 Uiso 1 1 calc R . .
H15B H 0.6307 0.8614 0.1268 0.159 Uiso 1 1 calc R . .
H15C H 0.6341 0.9472 0.2318 0.159 Uiso 1 1 calc R . .
C16 C 0.5781(6) 0.7189(13) 0.2012(14) 0.114(5) Uani 1 1 d . A .
H16A H 0.6045 0.6814 0.1775 0.172 Uiso 1 1 calc R . .
H16B H 0.5605 0.7333 0.1312 0.172 Uiso 1 1 calc R . .
H16C H 0.5619 0.6737 0.2564 0.172 Uiso 1 1 calc R . .
C17 C 0.5877(3) 0.7583(8) 0.7143(9) 0.055(2) Uani 1 1 d . . .
H17 H 0.5591 0.7265 0.6945 0.066 Uiso 1 1 calc R A .
C18 C 0.5800(5) 0.8703(12) 0.7779(13) 0.092(4) Uani 1 1 d . A .
H18A H 0.6066 0.8932 0.8172 0.138 Uiso 1 1 calc R . .
H18B H 0.5571 0.8626 0.8367 0.138 Uiso 1 1 calc R . .
H18C H 0.5716 0.9245 0.7193 0.138 Uiso 1 1 calc R . .
C19 C 0.6106(4) 0.6822(12) 0.8044(12) 0.088(4) Uani 1 1 d . A .
H19A H 0.6089 0.6077 0.7761 0.132 Uiso 1 1 calc R . .
H19B H 0.5963 0.6878 0.8813 0.132 Uiso 1 1 calc R . .
H19C H 0.6408 0.7034 0.8123 0.132 Uiso 1 1 calc R . .
C20 C 0.7610(3) 0.7814(9) 0.4088(9) 0.054(2) Uani 1 1 d . A .
C21 C 0.7306(2) 0.8102(6) 0.4991(16) 0.0573(19) Uani 1 1 d . . .
C22 C 0.7470(3) 0.8656(11) 0.5997(11) 0.073(3) Uani 1 1 d . A .
H22 H 0.7282 0.8872 0.6614 0.087 Uiso 1 1 calc R . .
C23 C 0.7924(4) 0.8884(13) 0.6065(12) 0.084(4) Uani 1 1 d . . .
H23 H 0.8035 0.9215 0.6756 0.101 Uiso 1 1 calc R A .
C24 C 0.8199(3) 0.8639(10) 0.5164(15) 0.073(3) Uani 1 1 d . A .
H24 H 0.8494 0.8830 0.5225 0.088 Uiso 1 1 calc R . .
C25 C 0.8051(3) 0.8110(9) 0.4155(11) 0.063(3) Uani 1 1 d . . .
C26 C 0.8323(3) 0.7983(10) 0.3018(11) 0.068(3) Uani 1 1 d . A .
C27 C 0.8191(3) 0.6890(8) 0.2422(10) 0.060(3) Uani 1 1 d . . .
C28 C 0.8471(3) 0.6199(11) 0.1780(12) 0.071(3) Uani 1 1 d . A .
H28 H 0.8770 0.6356 0.1771 0.085 Uiso 1 1 calc R . .
C29 C 0.8338(4) 0.5384(11) 0.1221(12) 0.078(3) Uani 1 1 d . . .
H29 H 0.8538 0.4988 0.0759 0.093 Uiso 1 1 calc R A .
C30 C 0.7908(4) 0.5033(10) 0.1250(11) 0.078(3) Uani 1 1 d . A .
H30 H 0.7826 0.4390 0.0856 0.093 Uiso 1 1 calc R . .
C31 C 0.7590(3) 0.5666(9) 0.1888(10) 0.065(3) Uani 1 1 d . . .
C32 C 0.7759(3) 0.6582(8) 0.2497(9) 0.057(2) Uani 1 1 d . A .
C33 C 0.8198(4) 0.8917(10) 0.2194(12) 0.082(4) Uani 1 1 d . . .
H33A H 0.8298 0.8761 0.1392 0.123 Uiso 1 1 calc R A .
H33B H 0.8331 0.9585 0.2475 0.123 Uiso 1 1 calc R . .
H33C H 0.7884 0.8999 0.2189 0.123 Uiso 1 1 calc R . .
C34 C 0.8811(3) 0.8064(12) 0.3293(13) 0.086(4) Uani 1 1 d . . .
H34A H 0.8894 0.7481 0.3830 0.129 Uiso 1 1 calc R A .
H34B H 0.8872 0.8761 0.3664 0.129 Uiso 1 1 calc R . .
H34C H 0.8976 0.8002 0.2557 0.129 Uiso 1 1 calc R . .
C35 C 0.7120(3) 0.5313(9) 0.1834(10) 0.067(3) Uani 1 1 d . A .
C36 C 0.6857(4) 0.5234(10) 0.2853(12) 0.077(3) Uani 1 1 d . . .
H36 H 0.6958 0.5495 0.3590 0.092 Uiso 1 1 calc R A .
C37 C 0.6461(4) 0.4786(11) 0.2772(13) 0.088(4) Uani 1 1 d . A .
H37 H 0.6289 0.4729 0.3463 0.105 Uiso 1 1 calc R . .
C38 C 0.6299(4) 0.4411(12) 0.1720(13) 0.090(4) Uani 1 1 d . . .
C39 C 0.6518(4) 0.4546(11) 0.0657(13) 0.092(4) Uani 1 1 d . A .
H39 H 0.6392 0.4371 -0.0082 0.110 Uiso 1 1 calc R . .
C40 C 0.6953(4) 0.4972(11) 0.0749(12) 0.084(3) Uani 1 1 d . . .
H40 H 0.7126 0.5021 0.0061 0.100 Uiso 1 1 calc R A .
C41 C 0.5868(6) 0.3857(19) 0.1634(18) 0.110(5) Uani 1 1 d . A .
C42 C 0.5000 0.142(4) 0.046(4) 0.107(16) Uani 0.50 2 d SP . .
H42A H 0.5257 0.1889 0.0382 0.128 Uiso 0.25 1 calc PR . .
H42B H 0.4743 0.1889 0.0382 0.128 Uiso 0.25 1 calc PR . .
C43 C 0.5000 0.500(4) 0.781(5) 0.118(14) Uani 0.50 2 d SP . .
H43A H 0.4744 0.5188 0.7335 0.141 Uiso 0.25 1 calc PR . .
H43B H 0.5256 0.5188 0.7335 0.141 Uiso 0.25 1 calc PR . .
C44 C 0.737(2) 0.867(5) 0.946(4) 0.21(3) Uani 0.50 1 d P . .
H44A H 0.7305 0.8718 1.0312 0.250 Uiso 0.50 1 calc PR . .
H44B H 0.7163 0.9143 0.9031 0.250 Uiso 0.50 1 calc PR . .
C45 C 0.5438(10) 0.548(3) 0.519(5) 0.0534(14) Uani 0.50 1 d P A 2
H45A H 0.5292 0.4782 0.5244 0.080 Uiso 0.50 1 calc PR A 2
H45B H 0.5602 0.5609 0.5918 0.080 Uiso 0.50 1 calc PR A 2
H45C H 0.5634 0.5479 0.4515 0.080 Uiso 0.50 1 calc PR A 2


_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
Pd2 C45 1.96(3) 3_655 ?
Pd2 C45 1.96(3) . ?
Pd2 N1 2.114(5) . ?
Pd2 N1 2.114(5) 3_655 ?
Pd2 Cl1 2.296(4) . ?
Pd2 Cl1 2.296(4) 3_655 ?
Cl2 C42 1.71(4) . ?
Cl3 C42 1.71(5) . ?
Cl4 C43 1.71(5) . ?
Cl5 C43 1.70(5) . ?
Cl6 C44 1.72(7) . ?
Cl7 C44 1.73(6) . ?
F1 C41 1.35(3) . ?
F2 C41 1.37(3) . ?
F3 C41 1.33(3) . ?
F1' C41 1.34(3) . ?
F2' C41 1.37(4) . ?
F3' C41 1.33(4) . ?
N1 C1 1.300(9) . ?
N1 C8 1.416(8) . ?
O1 C32 1.376(11) . ?
O1 C20 1.393(12) . ?
C1 C1 1.432(14) 3_655 ?
C1 C2 1.462(10) . ?
C2 C3 1.363(10) . ?
C2 C7 1.436(12) . ?
C3 C2 1.363(10) 3_655 ?
C3 C4 1.402(14) . ?
C4 C5 1.387(13) . ?
C4 C5 1.387(13) 3_655 ?
C5 C6 1.367(17) . ?
C5 H5 0.9300 . ?
C6 C7 1.395(13) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.361(15) . ?
C8 C13 1.442(17) . ?
C9 C10 1.380(13) . ?
C9 C17 1.534(13) . ?
C10 C11 1.340(17) . ?
C10 H10 0.9300 . ?
C11 C12 1.407(17) . ?
C11 C21 1.489(10) . ?
C12 C13 1.355(15) . ?
C12 H12 0.9300 . ?
C13 C14 1.508(16) . ?
C14 C15 1.455(16) . ?
C14 C16 1.549(18) . ?
C14 H14 0.9800 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C19 1.529(15) . ?
C17 C18 1.553(16) . ?
C17 H17 0.9800 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C25 1.392(13) . ?
C20 C21 1.410(16) . ?
C21 C22 1.395(18) . ?
C22 C23 1.414(14) . ?
C22 H22 0.9300 . ?
C23 C24 1.337(18) . ?
C23 H23 0.9300 . ?
C24 C25 1.368(18) . ?
C24 H24 0.9300 . ?
C25 C26 1.518(15) . ?
C26 C33 1.507(16) . ?
C26 C34 1.521(13) . ?
C26 C27 1.538(16) . ?
C27 C32 1.371(13) . ?
C27 C28 1.394(15) . ?
C28 C29 1.238(17) . ?
C28 H28 0.9300 . ?
C29 C30 1.377(16) . ?
C29 H29 0.9300 . ?
C30 C31 1.425(14) . ?
C30 H30 0.9300 . ?
C31 C32 1.400(15) . ?
C31 C35 1.496(14) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C40 1.371(17) . ?
C35 C36 1.390(15) . ?
C36 C37 1.327(16) . ?
C36 H36 0.9300 . ?
C37 C38 1.347(18) . ?
C37 H37 0.9300 . ?
C38 C39 1.365(18) . ?
C38 C41 1.479(19) . ?
C39 C40 1.424(17) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?

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
C45 Pd2 C45 86(2) 3_655 . ?
C45 Pd2 N1 173.9(17) 3_655 . ?
C45 Pd2 N1 96.6(11) . . ?
C45 Pd2 N1 96.6(11) 3_655 3_655 ?
C45 Pd2 N1 173.9(17) . 3_655 ?
N1 Pd2 N1 80.7(3) . 3_655 ?
C45 Pd2 Cl1 87.6(10) 3_655 . ?
C45 Pd2 Cl1 3.3(18) . . ?
N1 Pd2 Cl1 94.9(2) . . ?
N1 Pd2 Cl1 174.9(3) 3_655 . ?
C45 Pd2 Cl1 3.3(19) 3_655 3_655 ?
C45 Pd2 Cl1 87.6(10) . 3_655 ?
N1 Pd2 Cl1 174.9(3) . 3_655 ?
N1 Pd2 Cl1 94.9(2) 3_655 3_655 ?
Cl1 Pd2 Cl1 89.4(4) . 3_655 ?
C1 N1 C8 121.6(5) . . ?
C1 N1 Pd2 109.5(4) . . ?
C8 N1 Pd2 128.9(4) . . ?
C32 O1 C20 116.8(7) . . ?
N1 C1 C1 120.1(4) . 3_655 ?
N1 C1 C2 133.1(7) . . ?
C1 C1 C2 106.8(4) 3_655 . ?
C3 C2 C7 120.4(8) . . ?
C3 C2 C1 106.4(7) . . ?
C7 C2 C1 132.9(8) . . ?
C2 C3 C2 113.2(9) 3_655 . ?
C2 C3 C4 123.4(5) 3_655 . ?
C2 C3 C4 123.4(5) . . ?
C5 C4 C5 127.3(14) . 3_655 ?
C5 C4 C3 116.1(7) . . ?
C5 C4 C3 116.1(7) 3_655 . ?
C6 C5 C4 121.3(9) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C7 123.7(9) . . ?
C5 C6 H6 118.1 . . ?
C7 C6 H6 118.1 . . ?
C6 C7 C2 114.9(10) . . ?
C6 C7 H7 122.6 . . ?
C2 C7 H7 122.6 . . ?
C9 C8 N1 119.6(12) . . ?
C9 C8 C13 121.5(7) . . ?
N1 C8 C13 118.8(11) . . ?
C8 C9 C10 118.8(10) . . ?
C8 C9 C17 119.0(8) . . ?
C10 C9 C17 122.0(9) . . ?
C11 C10 C9 123.1(10) . . ?
C11 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
C10 C11 C12 116.7(7) . . ?
C10 C11 C21 121.3(14) . . ?
C12 C11 C21 121.5(14) . . ?
C13 C12 C11 124.5(11) . . ?
C13 C12 H12 117.7 . . ?
C11 C12 H12 117.7 . . ?
C12 C13 C8 115.1(9) . . ?
C12 C13 C14 122.3(10) . . ?
C8 C13 C14 122.6(9) . . ?
C15 C14 C13 111.8(10) . . ?
C15 C14 C16 113.0(12) . . ?
C13 C14 C16 111.0(11) . . ?
C15 C14 H14 106.9 . . ?
C13 C14 H14 106.9 . . ?
C16 C14 H14 106.9 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 C17 C9 113.0(8) . . ?
C19 C17 C18 107.5(10) . . ?
C9 C17 C18 111.3(9) . . ?
C19 C17 H17 108.3 . . ?
C9 C17 H17 108.3 . . ?
C18 C17 H17 108.3 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25 C20 O1 120.1(9) . . ?
C25 C20 C21 122.1(10) . . ?
O1 C20 C21 117.8(7) . . ?
C22 C21 C20 117.0(8) . . ?
C22 C21 C11 117.1(12) . . ?
C20 C21 C11 125.8(13) . . ?
C21 C22 C23 119.2(11) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
C24 C23 C22 122.0(12) . . ?
C24 C23 H23 119.0 . . ?
C22 C23 H23 119.0 . . ?
C23 C24 C25 120.7(9) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C24 C25 C20 118.9(10) . . ?
C24 C25 C26 123.3(9) . . ?
C20 C25 C26 117.1(10) . . ?
C33 C26 C25 106.8(9) . . ?
C33 C26 C34 108.7(9) . . ?
C25 C26 C34 111.1(10) . . ?
C33 C26 C27 108.9(10) . . ?
C25 C26 C27 107.6(8) . . ?
C34 C26 C27 113.5(9) . . ?
C32 C27 C28 117.0(10) . . ?
C32 C27 C26 117.5(8) . . ?
C28 C27 C26 125.5(9) . . ?
C29 C28 C27 122.6(11) . . ?
C29 C28 H28 118.7 . . ?
C27 C28 H28 118.7 . . ?
C28 C29 C30 123.2(11) . . ?
C28 C29 H29 118.4 . . ?
C30 C29 H29 118.4 . . ?
C29 C30 C31 119.4(12) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
C32 C31 C30 114.8(9) . . ?
C32 C31 C35 126.8(9) . . ?
C30 C31 C35 118.4(10) . . ?
C27 C32 O1 121.3(9) . . ?
C27 C32 C31 122.7(9) . . ?
O1 C32 C31 115.8(8) . . ?
C26 C33 H33A 109.5 . . ?
C26 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C26 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C26 C34 H34A 109.5 . . ?
C26 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C26 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C40 C35 C36 118.7(10) . . ?
C40 C35 C31 118.5(10) . . ?
C36 C35 C31 122.6(10) . . ?
C37 C36 C35 119.8(12) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C36 C37 C38 122.0(12) . . ?
C36 C37 H37 119.0 . . ?
C38 C37 H37 119.0 . . ?
C37 C38 C39 122.1(11) . . ?
C37 C38 C41 122.3(13) . . ?
C39 C38 C41 115.6(13) . . ?
C38 C39 C40 115.8(12) . . ?
C38 C39 H39 122.1 . . ?
C40 C39 H39 122.1 . . ?
C35 C40 C39 121.2(11) . . ?
C35 C40 H40 119.4 . . ?
C39 C40 H40 119.4 . . ?
F3 C41 F3' 123(2) . . ?
F3 C41 F1' 50.6(19) . . ?
F3' C41 F1' 103(3) . . ?
F3 C41 F1 106(2) . . ?
F3' C41 F1 42(2) . . ?
F1' C41 F1 125(2) . . ?
F3 C41 F2 106(2) . . ?
F3' C41 F2 62(3) . . ?
F1' C41 F2 56(2) . . ?
F1 C41 F2 104(2) . . ?
F3 C41 F2' 52(2) . . ?
F3' C41 F2' 101(3) . . ?
F1' C41 F2' 100(3) . . ?
F1 C41 F2' 63(2) . . ?
F2 C41 F2' 141.1(19) . . ?
F3 C41 C38 115.7(16) . . ?
F3' C41 C38 121(2) . . ?
F1' C41 C38 119(2) . . ?
F1 C41 C38 115.7(18) . . ?
F2 C41 C38 108.4(19) . . ?
F2' C41 C38 110.2(19) . . ?
Cl3 C42 Cl2 114(3) . . ?
Cl3 C42 H42A 108.8 . . ?
Cl2 C42 H42A 108.8 . . ?
Cl3 C42 H42B 108.8 . . ?
Cl2 C42 H42B 108.8 . . ?
H42A C42 H42B 107.7 . . ?
Cl5 C43 Cl4 118(3) . . ?
Cl5 C43 H43A 107.9 . . ?
Cl4 C43 H43A 107.9 . . ?
Cl5 C43 H43B 107.9 . . ?
Cl4 C43 H43B 107.9 . . ?
H43A C43 H43B 107.2 . . ?
Cl6 C44 Cl7 109(4) . . ?
Cl6 C44 H44A 109.9 . . ?
Cl7 C44 H44A 109.9 . . ?
Cl6 C44 H44B 109.9 . . ?
Cl7 C44 H44B 109.9 . . ?
H44A C44 H44B 108.3 . . ?
Pd2 C45 H45A 109.5 . . ?
Pd2 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
Pd2 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C45 Pd2 N1 C1 -64(12) 3_655 . . . ?
C45 Pd2 N1 C1 -175(2) . . . . ?
N1 Pd2 N1 C1 -0.7(10) 3_655 . . . ?
Cl1 Pd2 N1 C1 -178.1(8) . . . . ?
Cl1 Pd2 N1 C1 -31(6) 3_655 . . . ?
C45 Pd2 N1 C8 117(12) 3_655 . . . ?
C45 Pd2 N1 C8 6(2) . . . . ?
N1 Pd2 N1 C8 -179.2(10) 3_655 . . . ?
Cl1 Pd2 N1 C8 3.4(14) . . . . ?
Cl1 Pd2 N1 C8 150(4) 3_655 . . . ?
C8 N1 C1 C1 179.3(10) . . . 3_655 ?
Pd2 N1 C1 C1 0.6(9) . . . 3_655 ?
C8 N1 C1 C2 -1(2) . . . . ?
Pd2 N1 C1 C2 -179.3(13) . . . . ?
N1 C1 C2 C3 -176.1(17) . . . . ?
C1 C1 C2 C3 4.0(14) 3_655 . . . ?
N1 C1 C2 C7 -2(3) . . . . ?
C1 C1 C2 C7 178.1(15) 3_655 . . . ?
C7 C2 C3 C2 178.0(11) . . . 3_655 ?
C1 C2 C3 C2 -7(2) . . . 3_655 ?
C7 C2 C3 C4 1(3) . . . . ?
C1 C2 C3 C4 176(2) . . . . ?
C2 C3 C4 C5 -174(2) 3_655 . . . ?
C2 C3 C4 C5 2(4) . . . . ?
C2 C3 C4 C5 -2(4) 3_655 . . 3_655 ?
C2 C3 C4 C5 174(2) . . . 3_655 ?
C5 C4 C5 C6 -173(2) 3_655 . . . ?
C3 C4 C5 C6 -2(4) . . . . ?
C4 C5 C6 C7 -2(4) . . . . ?
C5 C6 C7 C2 5(3) . . . . ?
C3 C2 C7 C6 -4(2) . . . . ?
C1 C2 C7 C6 -177.9(15) . . . . ?
C1 N1 C8 C9 104.9(13) . . . . ?
Pd2 N1 C8 C9 -76.8(13) . . . . ?
C1 N1 C8 C13 -78.1(14) . . . . ?
Pd2 N1 C8 C13 100.2(11) . . . . ?
N1 C8 C9 C10 -178.2(8) . . . . ?
C13 C8 C9 C10 4.9(14) . . . . ?
N1 C8 C9 C17 -3.3(12) . . . . ?
C13 C8 C9 C17 179.8(8) . . . . ?
C8 C9 C10 C11 -1.6(16) . . . . ?
C17 C9 C10 C11 -176.3(9) . . . . ?
C9 C10 C11 C12 -2.7(15) . . . . ?
C9 C10 C11 C21 169.5(9) . . . . ?
C10 C11 C12 C13 4.0(16) . . . . ?
C21 C11 C12 C13 -168.2(10) . . . . ?
C11 C12 C13 C8 -0.9(17) . . . . ?
C11 C12 C13 C14 177.9(9) . . . . ?
C9 C8 C13 C12 -3.6(14) . . . . ?
N1 C8 C13 C12 179.5(9) . . . . ?
C9 C8 C13 C14 177.5(9) . . . . ?
N1 C8 C13 C14 0.6(13) . . . . ?
C12 C13 C14 C15 -33.9(17) . . . . ?
C8 C13 C14 C15 144.9(11) . . . . ?
C12 C13 C14 C16 93.3(15) . . . . ?
C8 C13 C14 C16 -87.9(13) . . . . ?
C8 C9 C17 C19 151.4(10) . . . . ?
C10 C9 C17 C19 -33.9(15) . . . . ?
C8 C9 C17 C18 -87.4(12) . . . . ?
C10 C9 C17 C18 87.3(13) . . . . ?
C32 O1 C20 C25 24.8(13) . . . . ?
C32 O1 C20 C21 -155.3(9) . . . . ?
C25 C20 C21 C22 -3.1(17) . . . . ?
O1 C20 C21 C22 176.9(9) . . . . ?
C25 C20 C21 C11 173.8(10) . . . . ?
O1 C20 C21 C11 -6.1(16) . . . . ?
C10 C11 C21 C22 -34.0(14) . . . . ?
C12 C11 C21 C22 137.8(13) . . . . ?
C10 C11 C21 C20 149.1(12) . . . . ?
C12 C11 C21 C20 -39.1(14) . . . . ?
C20 C21 C22 C23 -0.7(18) . . . . ?
C11 C21 C22 C23 -177.9(12) . . . . ?
C21 C22 C23 C24 4(2) . . . . ?
C22 C23 C24 C25 -3(2) . . . . ?
C23 C24 C25 C20 -1(2) . . . . ?
C23 C24 C25 C26 169.1(12) . . . . ?
O1 C20 C25 C24 -176.0(10) . . . . ?
C21 C20 C25 C24 4.1(17) . . . . ?
O1 C20 C25 C26 13.3(15) . . . . ?
C21 C20 C25 C26 -166.7(10) . . . . ?
C24 C25 C26 C33 -94.8(13) . . . . ?
C20 C25 C26 C33 75.5(12) . . . . ?
C24 C25 C26 C34 23.6(16) . . . . ?
C20 C25 C26 C34 -166.1(10) . . . . ?
C24 C25 C26 C27 148.4(11) . . . . ?
C20 C25 C26 C27 -41.3(13) . . . . ?
C33 C26 C27 C32 -79.7(12) . . . . ?
C25 C26 C27 C32 35.7(12) . . . . ?
C34 C26 C27 C32 159.1(10) . . . . ?
C33 C26 C27 C28 98.3(12) . . . . ?
C25 C26 C27 C28 -146.3(11) . . . . ?
C34 C26 C27 C28 -22.9(16) . . . . ?
C32 C27 C28 C29 5.2(18) . . . . ?
C26 C27 C28 C29 -172.8(12) . . . . ?
C27 C28 C29 C30 -5(2) . . . . ?
C28 C29 C30 C31 4(2) . . . . ?
C29 C30 C31 C32 -3.4(17) . . . . ?
C29 C30 C31 C35 175.7(11) . . . . ?
C28 C27 C32 O1 -179.6(9) . . . . ?
C26 C27 C32 O1 -1.4(14) . . . . ?
C28 C27 C32 C31 -4.9(16) . . . . ?
C26 C27 C32 C31 173.3(10) . . . . ?
C20 O1 C32 C27 -31.1(13) . . . . ?
C20 O1 C32 C31 153.8(9) . . . . ?
C30 C31 C32 C27 4.1(16) . . . . ?
C35 C31 C32 C27 -174.9(11) . . . . ?
C30 C31 C32 O1 179.1(9) . . . . ?
C35 C31 C32 O1 0.1(16) . . . . ?
C32 C31 C35 C40 137.0(13) . . . . ?
C30 C31 C35 C40 -42.0(16) . . . . ?
C32 C31 C35 C36 -48.3(17) . . . . ?
C30 C31 C35 C36 132.8(12) . . . . ?
C40 C35 C36 C37 3.3(19) . . . . ?
C31 C35 C36 C37 -171.5(12) . . . . ?
C35 C36 C37 C38 -1(2) . . . . ?
C36 C37 C38 C39 -5(2) . . . . ?
C36 C37 C38 C41 176.7(17) . . . . ?
C37 C38 C39 C40 8(2) . . . . ?
C41 C38 C39 C40 -173.6(16) . . . . ?
C36 C35 C40 C39 0.1(19) . . . . ?
C31 C35 C40 C39 175.1(12) . . . . ?
C38 C39 C40 C35 -6(2) . . . . ?
C37 C38 C41 F3 32(4) . . . . ?
C39 C38 C41 F3 -146(3) . . . . ?
C37 C38 C41 F3' -154(4) . . . . ?
C39 C38 C41 F3' 28(5) . . . . ?
C37 C38 C41 F1' -25(4) . . . . ?
C39 C38 C41 F1' 157(3) . . . . ?
C37 C38 C41 F1 158(2) . . . . ?
C39 C38 C41 F1 -21(3) . . . . ?
C37 C38 C41 F2 -86(3) . . . . ?
C39 C38 C41 F2 96(2) . . . . ?
C37 C38 C41 F2' 89(3) . . . . ?
C39 C38 C41 F2' -89(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.148
_refine_diff_density_min         -0.645
_refine_diff_density_rms         0.122
