# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_f:\mrc090a\mrc090a
_database_code_depnum_ccdc_archive 'CCDC 1031837'
_audit_update_record             
;
2014-10-30 deposited with the CCDC.
2015-01-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        2
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H29 N7 O2 Pd, 2(F6 P)'
_chemical_formula_sum            'C26 H29 F12 N7 O2 P2 Pd'
_chemical_formula_weight         867.90

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

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

_cell_length_a                   17.4973(8)
_cell_length_b                   9.5790(5)
_cell_length_c                   20.1652(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.859(4)
_cell_angle_gamma                90.00
_cell_volume                     3339.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.0(5)
_cell_measurement_reflns_used    5033
_cell_measurement_theta_min      3.7290
_cell_measurement_theta_max      30.2060

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1736
_exptl_absorpt_coefficient_mu    0.757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7993
_exptl_absorpt_correction_T_max  0.9214
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
; 
 ? 
;
_diffrn_ambient_temperature      100.0(5)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.3095
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            15136
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0721
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.29
_diffrn_reflns_theta_max         28.28
_reflns_number_total             8234
_reflns_number_gt                6352
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28e (release 10-06-2013 CrysAlis171 .NET)
(compiled Jun 10 2013,11:58:50)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28e (release 10-06-2013 CrysAlis171 .NET)
(compiled Jun 10 2013,11:58:50)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28e (release 10-06-2013 CrysAlis171 .NET)
(compiled Jun 10 2013,11:58:50)
;
_computing_structure_solution    
;
SHELXS-97 (Sheldrick, G. M.    Acta Cryst. (2008). A64, 112)
XSeed (L.J.Barbour, J.Supramol. Chem., 2003, 1, 189.)
;
_computing_structure_refinement  
;
SHELXS-97 (Sheldrick, G. M.    Acta Cryst. (2008). A64, 112)
XSeed (L.J.Barbour, J.Supramol. Chem., 2003, 1, 189.)
;
_computing_molecular_graphics    'ORTEP-III Version 1.08 (Farrugia, 2005)'
_computing_publication_material  
;
enCIFer: A program for viewing, editing and visualising CIFs.
F. H. Allen, O. Johnson, G. P. Shields, B. R. Smith, M. Towler,
J. Applied Cryst., 37, 331-334, 2004
;
_refine_special_details          
;
All H atoms were placed in calculated positions and refined using a riding model. C-H distances: CH3 0.98Α, CH2 0.99Α, aromatic 0.95Α.

All Uiso(H) values were constrained to be 1.2 times (1.5 times for methyl) Ueq of the parent atom.

 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)+(0.0508P)²+5.7683P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8234
_refine_ls_number_parameters     454
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0572
_refine_ls_wR_factor_ref         0.1374
_refine_ls_wR_factor_gt          0.1242
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.196990(16) 0.63412(3) 0.373355(15) 0.02304(10) Uani 1 1 d . . .
P2 P 0.01217(7) 0.05702(12) 0.34642(5) 0.0292(2) Uani 1 1 d . . .
P1 P 0.35912(6) 0.17579(13) 0.68067(5) 0.0301(3) Uani 1 1 d . . .
F7 F 0.0950(2) 0.1203(6) 0.34812(17) 0.0978(17) Uani 1 1 d . . .
F12 F 0.03008(16) 0.0312(3) 0.42589(12) 0.0401(6) Uani 1 1 d . . .
F8 F -0.0192(2) 0.2081(3) 0.36253(15) 0.0636(10) Uani 1 1 d . . .
F1 F 0.39003(16) 0.1142(3) 0.61576(13) 0.0431(7) Uani 1 1 d . . .
O2 O 0.5091(2) 0.2137(4) 0.42858(17) 0.0451(8) Uani 1 1 d . . .
F4 F 0.32842(15) 0.2372(3) 0.74514(13) 0.0475(7) Uani 1 1 d . . .
F3 F 0.43851(15) 0.1290(3) 0.72609(13) 0.0414(7) Uani 1 1 d . . .
F10 F -0.07329(19) 0.0003(4) 0.34643(16) 0.0669(10) Uani 1 1 d . . .
C14 C 0.2293(3) 0.8232(5) 0.1861(2) 0.0379(11) Uani 1 1 d . . .
H14 H 0.2112 0.7310 0.1758 0.046 Uiso 1 1 calc R . .
C24 C 0.5404(4) 0.2130(7) 0.3664(3) 0.072(2) Uani 1 1 d . . .
H24A H 0.4981 0.2055 0.3286 0.109 Uiso 1 1 calc R . .
H24B H 0.5754 0.1332 0.3659 0.109 Uiso 1 1 calc R . .
H24C H 0.5690 0.2998 0.3625 0.109 Uiso 1 1 calc R . .
F11 F 0.0393(3) -0.0961(4) 0.33327(17) 0.0854(13) Uani 1 1 d . . .
F2 F 0.39640(15) 0.3244(3) 0.66746(15) 0.0433(7) Uani 1 1 d . . .
F5 F 0.28079(14) 0.2223(3) 0.63353(13) 0.0430(7) Uani 1 1 d . . .
O1 O -0.12718(15) 0.6094(3) 0.45884(14) 0.0278(6) Uani 1 1 d . . .
C13 C 0.2434(3) 0.9039(5) 0.1365(2) 0.0402(11) Uani 1 1 d . . .
H13A H 0.2615 0.9965 0.1455 0.048 Uiso 1 1 calc R . .
H13B H 0.2356 0.8694 0.0918 0.048 Uiso 1 1 calc R . .
C10 C -0.0393(2) 0.5183(4) 0.39515(19) 0.0228(8) Uani 1 1 d . . .
H10 H -0.0777 0.4539 0.3758 0.027 Uiso 1 1 calc R . .
F6 F 0.32128(17) 0.0288(3) 0.69227(15) 0.0518(8) Uani 1 1 d . . .
F9 F -0.00712(19) 0.0831(4) 0.26835(13) 0.0552(8) Uani 1 1 d . . .
N7 N 0.18220(18) 0.4716(4) 0.30579(17) 0.0270(7) Uani 1 1 d . . .
C12 C -0.1483(2) 0.7120(5) 0.5052(2) 0.0318(9) Uani 1 1 d . . .
H12A H -0.1144 0.7026 0.5484 0.048 Uiso 1 1 calc R . .
H12B H -0.2021 0.6973 0.5115 0.048 Uiso 1 1 calc R . .
H12C H -0.1427 0.8058 0.4871 0.048 Uiso 1 1 calc R . .
N1 N 0.25260(19) 0.8631(3) 0.48081(17) 0.0268(7) Uani 1 1 d . . .
C26 C 0.1474(2) 0.2603(4) 0.2269(2) 0.0281(9) Uani 1 1 d . . .
H26A H 0.1708 0.1754 0.2482 0.042 Uiso 1 1 calc R . .
H26B H 0.1664 0.2756 0.1843 0.042 Uiso 1 1 calc R . .
H26C H 0.0910 0.2501 0.2186 0.042 Uiso 1 1 calc R . .
C11 C 0.0330(2) 0.5174(4) 0.37656(18) 0.0224(8) Uani 1 1 d . . .
H11 H 0.0436 0.4522 0.3437 0.027 Uiso 1 1 calc R . .
N6 N 0.3575(2) 0.5292(4) 0.46293(18) 0.0332(8) Uani 1 1 d . . .
C23 C 0.3790(3) 0.4264(5) 0.5068(2) 0.0358(10) Uani 1 1 d . . .
H23 H 0.3571 0.4248 0.5471 0.043 Uiso 1 1 calc R . .
C22 C 0.4310(3) 0.3224(5) 0.4972(2) 0.0337(10) Uani 1 1 d . . .
H22 H 0.4458 0.2541 0.5309 0.040 Uiso 1 1 calc R . .
C15 C 0.2401(3) 0.8691(5) 0.2576(2) 0.0354(10) Uani 1 1 d . . .
H15A H 0.2526 0.9699 0.2604 0.043 Uiso 1 1 calc R . .
H15B H 0.1915 0.8545 0.2762 0.043 Uiso 1 1 calc R . .
N3 N 0.08960(18) 0.6058(3) 0.40332(15) 0.0208(7) Uani 1 1 d . . .
C21 C 0.4611(2) 0.3198(5) 0.4372(2) 0.0335(10) Uani 1 1 d . . .
C6 C 0.1455(2) 0.8778(4) 0.5263(2) 0.0254(8) Uani 1 1 d . . .
H6 H 0.1080 0.9026 0.5536 0.030 Uiso 1 1 calc R . .
C3 C 0.3323(2) 0.8940(5) 0.4710(2) 0.0371(11) Uani 1 1 d . . .
H3A H 0.3546 0.8100 0.4527 0.045 Uiso 1 1 calc R . .
H3B H 0.3635 0.9147 0.5152 0.045 Uiso 1 1 calc R . .
C20 C 0.4382(2) 0.4237(5) 0.3901(2) 0.0299(9) Uani 1 1 d . . .
H20 H 0.4564 0.4255 0.3481 0.036 Uiso 1 1 calc R . .
N2 N 0.13639(17) 0.7836(3) 0.47331(16) 0.0220(7) Uani 1 1 d . . .
N5 N 0.36695(18) 0.6353(3) 0.35970(16) 0.0233(7) Uani 1 1 d . . .
C25 C 0.1681(2) 0.3790(4) 0.2710(2) 0.0255(8) Uani 1 1 d . . .
C5 C 0.2177(2) 0.9264(4) 0.5310(2) 0.0289(9) Uani 1 1 d . . .
H5 H 0.2412 0.9924 0.5629 0.035 Uiso 1 1 calc R . .
N4 N 0.30335(19) 0.7888(4) 0.29724(17) 0.0295(8) Uani 1 1 d . . .
C19 C 0.3879(2) 0.5242(4) 0.4070(2) 0.0255(8) Uani 1 1 d . . .
C9 C -0.0556(2) 0.6156(4) 0.44306(18) 0.0214(8) Uani 1 1 d . . .
C18 C 0.4197(2) 0.7034(5) 0.3264(2) 0.0313(9) Uani 1 1 d . . .
H18 H 0.4736 0.6856 0.3304 0.038 Uiso 1 1 calc R . .
C2 C 0.3386(3) 1.0150(6) 0.4245(3) 0.0452(12) Uani 1 1 d . . .
H2 H 0.3889 1.0366 0.4155 0.054 Uiso 1 1 calc R . .
C8 C 0.0021(2) 0.7083(4) 0.47091(19) 0.0218(8) Uani 1 1 d . . .
H8 H -0.0070 0.7757 0.5034 0.026 Uiso 1 1 calc R . .
C17 C 0.3790(2) 0.7996(5) 0.2871(2) 0.0310(9) Uani 1 1 d . . .
H17 H 0.3989 0.8631 0.2578 0.037 Uiso 1 1 calc R . .
C1 C 0.2825(3) 1.0933(6) 0.3954(3) 0.0494(13) Uani 1 1 d . . .
H1A H 0.2309 1.0765 0.4027 0.059 Uiso 1 1 calc R . .
H1B H 0.2931 1.1674 0.3668 0.059 Uiso 1 1 calc R . .
C16 C 0.2954(2) 0.6894(4) 0.3426(2) 0.0258(8) Uani 1 1 d . . .
C7 C 0.0730(2) 0.6974(4) 0.44904(18) 0.0201(7) Uani 1 1 d . . .
C4 C 0.2023(2) 0.7751(4) 0.4446(2) 0.0246(8) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C4 1.964(4) . ?
Pd1 C16 1.989(4) . ?
Pd1 N7 2.059(4) . ?
Pd1 N3 2.078(3) . ?
P2 F7 1.566(3) . ?
P2 F11 1.577(3) . ?
P2 F9 1.578(3) . ?
P2 F10 1.591(3) . ?
P2 F8 1.599(3) . ?
P2 F12 1.604(3) . ?
P1 F6 1.589(3) . ?
P1 F4 1.593(3) . ?
P1 F1 1.604(3) . ?
P1 F2 1.605(3) . ?
P1 F3 1.606(3) . ?
P1 F5 1.606(3) . ?
O2 C21 1.347(5) . ?
O2 C24 1.444(6) . ?
C14 C13 1.317(7) . ?
C14 C15 1.491(7) . ?
C14 H14 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
O1 C9 1.341(4) . ?
O1 C12 1.443(5) . ?
C13 H13A 0.9500 . ?
C13 H13B 0.9500 . ?
C10 C11 1.374(5) . ?
C10 C9 1.403(5) . ?
C10 H10 0.9500 . ?
N7 C25 1.134(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
N1 C4 1.349(5) . ?
N1 C5 1.398(5) . ?
N1 C3 1.469(5) . ?
C26 C25 1.454(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C11 N3 1.351(5) . ?
C11 H11 0.9500 . ?
N6 C19 1.319(5) . ?
N6 C23 1.339(6) . ?
C23 C22 1.383(7) . ?
C23 H23 0.9500 . ?
C22 C21 1.392(6) . ?
C22 H22 0.9500 . ?
C15 N4 1.478(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
N3 C7 1.336(5) . ?
C21 C20 1.392(6) . ?
C6 C5 1.336(6) . ?
C6 N2 1.388(5) . ?
C6 H6 0.9500 . ?
C3 C2 1.505(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C20 C19 1.383(6) . ?
C20 H20 0.9500 . ?
N2 C4 1.370(5) . ?
N2 C7 1.409(5) . ?
N5 C16 1.350(5) . ?
N5 C18 1.385(5) . ?
N5 C19 1.439(5) . ?
C5 H5 0.9500 . ?
N4 C16 1.342(5) . ?
N4 C17 1.375(5) . ?
C9 C8 1.395(5) . ?
C18 C17 1.345(6) . ?
C18 H18 0.9500 . ?
C2 C1 1.301(8) . ?
C2 H2 0.9500 . ?
C8 C7 1.384(5) . ?
C8 H8 0.9500 . ?
C17 H17 0.9500 . ?
C1 H1A 0.9500 . ?
C1 H1B 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
C4 Pd1 C16 95.71(16) . . ?
C4 Pd1 N7 172.42(15) . . ?
C16 Pd1 N7 91.24(15) . . ?
C4 Pd1 N3 79.63(14) . . ?
C16 Pd1 N3 171.86(15) . . ?
N7 Pd1 N3 93.81(12) . . ?
F7 P2 F11 93.6(3) . . ?
F7 P2 F9 90.88(18) . . ?
F11 P2 F9 90.19(19) . . ?
F7 P2 F10 176.9(2) . . ?
F11 P2 F10 89.4(2) . . ?
F9 P2 F10 89.87(17) . . ?
F7 P2 F8 89.5(2) . . ?
F11 P2 F8 176.4(2) . . ?
F9 P2 F8 91.82(18) . . ?
F10 P2 F8 87.6(2) . . ?
F7 P2 F12 90.00(18) . . ?
F11 P2 F12 90.41(17) . . ?
F9 P2 F12 178.90(18) . . ?
F10 P2 F12 89.21(16) . . ?
F8 P2 F12 87.53(15) . . ?
F6 P1 F4 90.37(17) . . ?
F6 P1 F1 89.68(17) . . ?
F4 P1 F1 180.0(2) . . ?
F6 P1 F2 178.86(17) . . ?
F4 P1 F2 90.28(17) . . ?
F1 P1 F2 89.68(16) . . ?
F6 P1 F3 90.68(16) . . ?
F4 P1 F3 90.48(15) . . ?
F1 P1 F3 89.54(15) . . ?
F2 P1 F3 90.25(15) . . ?
F6 P1 F5 89.78(16) . . ?
F4 P1 F5 90.94(15) . . ?
F1 P1 F5 89.05(15) . . ?
F2 P1 F5 89.27(16) . . ?
F3 P1 F5 178.51(15) . . ?
C21 O2 C24 116.3(4) . . ?
C13 C14 C15 123.4(5) . . ?
C13 C14 H14 118.3 . . ?
C15 C14 H14 118.3 . . ?
O2 C24 H24A 109.5 . . ?
O2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C9 O1 C12 117.7(3) . . ?
C14 C13 H13A 120.0 . . ?
C14 C13 H13B 120.0 . . ?
H13A C13 H13B 120.0 . . ?
C11 C10 C9 119.0(4) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C25 N7 Pd1 173.7(3) . . ?
O1 C12 H12A 109.5 . . ?
O1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C4 N1 C5 109.9(3) . . ?
C4 N1 C3 127.4(3) . . ?
C5 N1 C3 122.6(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C11 C10 122.4(4) . . ?
N3 C11 H11 118.8 . . ?
C10 C11 H11 118.8 . . ?
C19 N6 C23 115.4(4) . . ?
N6 C23 C22 124.1(4) . . ?
N6 C23 H23 117.9 . . ?
C22 C23 H23 117.9 . . ?
C23 C22 C21 118.7(4) . . ?
C23 C22 H22 120.7 . . ?
C21 C22 H22 120.7 . . ?
N4 C15 C14 110.0(4) . . ?
N4 C15 H15A 109.7 . . ?
C14 C15 H15A 109.7 . . ?
N4 C15 H15B 109.7 . . ?
C14 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
C7 N3 C11 117.6(3) . . ?
C7 N3 Pd1 114.6(2) . . ?
C11 N3 Pd1 127.3(3) . . ?
O2 C21 C22 116.9(4) . . ?
O2 C21 C20 124.8(4) . . ?
C22 C21 C20 118.2(4) . . ?
C5 C6 N2 106.0(3) . . ?
C5 C6 H6 127.0 . . ?
N2 C6 H6 127.0 . . ?
N1 C3 C2 113.6(4) . . ?
N1 C3 H3A 108.8 . . ?
C2 C3 H3A 108.8 . . ?
N1 C3 H3B 108.8 . . ?
C2 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
C19 C20 C21 117.1(4) . . ?
C19 C20 H20 121.4 . . ?
C21 C20 H20 121.4 . . ?
C4 N2 C6 111.1(3) . . ?
C4 N2 C7 119.2(3) . . ?
C6 N2 C7 129.7(3) . . ?
C16 N5 C18 110.9(3) . . ?
C16 N5 C19 125.8(3) . . ?
C18 N5 C19 123.3(3) . . ?
N7 C25 C26 178.0(4) . . ?
C6 C5 N1 108.1(3) . . ?
C6 C5 H5 125.9 . . ?
N1 C5 H5 125.9 . . ?
C16 N4 C17 111.0(3) . . ?
C16 N4 C15 126.2(4) . . ?
C17 N4 C15 122.6(4) . . ?
N6 C19 C20 126.3(4) . . ?
N6 C19 N5 116.5(3) . . ?
C20 C19 N5 117.2(4) . . ?
O1 C9 C8 125.2(3) . . ?
O1 C9 C10 115.5(3) . . ?
C8 C9 C10 119.3(3) . . ?
C17 C18 N5 106.1(4) . . ?
C17 C18 H18 127.0 . . ?
N5 C18 H18 127.0 . . ?
C1 C2 C3 127.1(5) . . ?
C1 C2 H2 116.4 . . ?
C3 C2 H2 116.4 . . ?
C7 C8 C9 116.9(3) . . ?
C7 C8 H8 121.6 . . ?
C9 C8 H8 121.6 . . ?
C18 C17 N4 107.2(4) . . ?
C18 C17 H17 126.4 . . ?
N4 C17 H17 126.4 . . ?
C2 C1 H1A 120.0 . . ?
C2 C1 H1B 120.0 . . ?
H1A C1 H1B 120.0 . . ?
N4 C16 N5 104.9(3) . . ?
N4 C16 Pd1 126.0(3) . . ?
N5 C16 Pd1 129.1(3) . . ?
N3 C7 C8 124.8(3) . . ?
N3 C7 N2 112.4(3) . . ?
C8 C7 N2 122.8(3) . . ?
N1 C4 N2 104.8(3) . . ?
N1 C4 Pd1 141.2(3) . . ?
N2 C4 Pd1 113.7(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
C4 Pd1 N7 C25 21(4) . . . . ?
C16 Pd1 N7 C25 177(3) . . . . ?
N3 Pd1 N7 C25 -9(3) . . . . ?
C9 C10 C11 N3 0.8(6) . . . . ?
C19 N6 C23 C22 1.8(7) . . . . ?
N6 C23 C22 C21 -2.6(7) . . . . ?
C13 C14 C15 N4 -113.6(5) . . . . ?
C10 C11 N3 C7 -0.6(5) . . . . ?
C10 C11 N3 Pd1 -172.3(3) . . . . ?
C4 Pd1 N3 C7 5.3(3) . . . . ?
C16 Pd1 N3 C7 -50.3(11) . . . . ?
N7 Pd1 N3 C7 -178.6(3) . . . . ?
C4 Pd1 N3 C11 177.2(3) . . . . ?
C16 Pd1 N3 C11 121.6(10) . . . . ?
N7 Pd1 N3 C11 -6.6(3) . . . . ?
C24 O2 C21 C22 -179.5(5) . . . . ?
C24 O2 C21 C20 2.3(7) . . . . ?
C23 C22 C21 O2 -177.4(4) . . . . ?
C23 C22 C21 C20 1.0(7) . . . . ?
C4 N1 C3 C2 90.4(5) . . . . ?
C5 N1 C3 C2 -88.7(5) . . . . ?
O2 C21 C20 C19 179.4(4) . . . . ?
C22 C21 C20 C19 1.2(6) . . . . ?
C5 C6 N2 C4 -0.8(5) . . . . ?
C5 C6 N2 C7 176.3(4) . . . . ?
Pd1 N7 C25 C26 19(16) . . . . ?
N2 C6 C5 N1 0.5(5) . . . . ?
C4 N1 C5 C6 0.1(5) . . . . ?
C3 N1 C5 C6 179.3(4) . . . . ?
C14 C15 N4 C16 -108.2(5) . . . . ?
C14 C15 N4 C17 65.8(5) . . . . ?
C23 N6 C19 C20 0.6(6) . . . . ?
C23 N6 C19 N5 -178.7(4) . . . . ?
C21 C20 C19 N6 -2.1(7) . . . . ?
C21 C20 C19 N5 177.2(4) . . . . ?
C16 N5 C19 N6 -42.5(6) . . . . ?
C18 N5 C19 N6 136.1(4) . . . . ?
C16 N5 C19 C20 138.2(4) . . . . ?
C18 N5 C19 C20 -43.2(6) . . . . ?
C12 O1 C9 C8 4.1(6) . . . . ?
C12 O1 C9 C10 -176.8(3) . . . . ?
C11 C10 C9 O1 -179.6(3) . . . . ?
C11 C10 C9 C8 -0.4(6) . . . . ?
C16 N5 C18 C17 -1.1(5) . . . . ?
C19 N5 C18 C17 -179.8(4) . . . . ?
N1 C3 C2 C1 2.2(7) . . . . ?
O1 C9 C8 C7 178.9(3) . . . . ?
C10 C9 C8 C7 -0.2(5) . . . . ?
N5 C18 C17 N4 0.2(5) . . . . ?
C16 N4 C17 C18 0.8(5) . . . . ?
C15 N4 C17 C18 -173.9(4) . . . . ?
C17 N4 C16 N5 -1.4(5) . . . . ?
C15 N4 C16 N5 173.1(4) . . . . ?
C17 N4 C16 Pd1 -179.5(3) . . . . ?
C15 N4 C16 Pd1 -5.0(6) . . . . ?
C18 N5 C16 N4 1.5(5) . . . . ?
C19 N5 C16 N4 -179.7(4) . . . . ?
C18 N5 C16 Pd1 179.5(3) . . . . ?
C19 N5 C16 Pd1 -1.8(6) . . . . ?
C4 Pd1 C16 N4 -86.7(4) . . . . ?
N7 Pd1 C16 N4 96.3(4) . . . . ?
N3 Pd1 C16 N4 -32.1(12) . . . . ?
C4 Pd1 C16 N5 95.7(4) . . . . ?
N7 Pd1 C16 N5 -81.3(4) . . . . ?
N3 Pd1 C16 N5 150.3(8) . . . . ?
C11 N3 C7 C8 -0.1(5) . . . . ?
Pd1 N3 C7 C8 172.7(3) . . . . ?
C11 N3 C7 N2 179.9(3) . . . . ?
Pd1 N3 C7 N2 -7.3(4) . . . . ?
C9 C8 C7 N3 0.4(6) . . . . ?
C9 C8 C7 N2 -179.5(3) . . . . ?
C4 N2 C7 N3 6.1(5) . . . . ?
C6 N2 C7 N3 -170.9(4) . . . . ?
C4 N2 C7 C8 -173.9(4) . . . . ?
C6 N2 C7 C8 9.1(6) . . . . ?
C5 N1 C4 N2 -0.6(4) . . . . ?
C3 N1 C4 N2 -179.8(4) . . . . ?
C5 N1 C4 Pd1 -173.2(4) . . . . ?
C3 N1 C4 Pd1 7.6(8) . . . . ?
C6 N2 C4 N1 0.9(4) . . . . ?
C7 N2 C4 N1 -176.6(3) . . . . ?
C6 N2 C4 Pd1 175.9(3) . . . . ?
C7 N2 C4 Pd1 -1.7(4) . . . . ?
C16 Pd1 C4 N1 -16.3(5) . . . . ?
N7 Pd1 C4 N1 140.1(9) . . . . ?
N3 Pd1 C4 N1 170.4(5) . . . . ?
C16 Pd1 C4 N2 171.4(3) . . . . ?
N7 Pd1 C4 N2 -32.2(13) . . . . ?
N3 Pd1 C4 N2 -1.8(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         2.988
_refine_diff_density_min         -1.045
_refine_diff_density_rms         0.116
####################################################################### 
# 
# 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_mrc090b
_database_code_depnum_ccdc_archive 'CCDC 1031838'
_audit_update_record             
;
2014-10-30 deposited with the CCDC.
2015-01-22 downloaded from the CCDC.
;
_audit_creation_date             2014-10-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_chemical_name_common            ?
_chemical_name_systematic        3.PF6
_chemical_formula_moiety         'C14 H15 N4 O Pd, 2(F3 P0.5)'
_chemical_formula_sum            'C14 H15 F6 N4 O P Pd'
_chemical_formula_weight         506.67
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C56 H60 F24 N16 O4 P4 Pd4'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z'
3 '-x, -y, -z'
4 'x, -y-1/2, z'

_cell_length_a                   12.097(3)
_cell_length_b                   6.8619(13)
_cell_length_c                   21.461(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.882(17)
_cell_angle_gamma                90.00
_cell_volume                     1780.4(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1380
_cell_measurement_temperature    100.2(7)
_cell_measurement_theta_max      71.0660
_cell_measurement_theta_min      3.6460
_exptl_absorpt_coefficient_mu    9.960
_exptl_absorpt_correction_T_max  0.752
_exptl_absorpt_correction_T_min  0.431
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28e (release 10-06-2013 CrysAlis171 .NET)
(compiled Jun 10 2013,11:58:50)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.890
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_av_unetI/netI     0.0681
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6445
_diffrn_reflns_theta_full        55.10
_diffrn_reflns_theta_max         55.10
_diffrn_reflns_theta_min         3.66
_diffrn_ambient_temperature      100.2(7)
_diffrn_detector_area_resol_mean 5.3095
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -47.00   32.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   37.0000  -60.0000 79

#__ type_ start__ end____ width___ exp.time_
  2 omega  -25.00   29.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   37.0000   60.0000 54

#__ type_ start__ end____ width___ exp.time_
  3 omega  -50.00  -13.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -64.0000  -56.4656 37

#__ type_ start__ end____ width___ exp.time_
  4 omega   10.00   66.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       42.2089  -57.0000  -90.0000 56

#__ type_ start__ end____ width___ exp.time_
  5 omega   31.00   68.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       42.2089  -65.0000  129.8815 37

#__ type_ start__ end____ width___ exp.time_
  6 omega   17.00   67.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       42.2089  -57.0000 -180.0000 50

#__ type_ start__ end____ width___ exp.time_
  7 omega   58.00  115.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -      104.6492  -65.0000 -150.6782 57

#__ type_ start__ end____ width___ exp.time_
  8 omega   68.00   96.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -      104.6492  -64.0000  -66.5924 28

#__ type_ start__ end____ width___ exp.time_
  9 omega   63.00  126.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -      104.6492  -65.0000 -114.6840 63

#__ type_ start__ end____ width___ exp.time_
 10 omega   35.00   75.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -      104.6492  -30.0000 -180.0000 40

#__ type_ start__ end____ width___ exp.time_
 11 omega   59.00  104.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -      104.6492  -65.0000  123.0670 45

#__ type_ start__ end____ width___ exp.time_
 12 omega   30.00  103.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -      104.6492  -15.0000 -150.0000 73

#__ type_ start__ end____ width___ exp.time_
 13 omega   85.00  174.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -      104.6492   45.0000    0.0000 89

#__ type_ start__ end____ width___ exp.time_
 14 omega   68.00   93.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -      104.6492  -64.0000  -80.7060 25

#__ type_ start__ end____ width___ exp.time_
 15 omega   37.00  105.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -      104.6492  -65.0000  160.9911 68
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0027004000
_diffrn_orient_matrix_UB_12      -0.0143508000
_diffrn_orient_matrix_UB_13      -0.0717377000
_diffrn_orient_matrix_UB_21      -0.0025304000
_diffrn_orient_matrix_UB_22      0.2234813000
_diffrn_orient_matrix_UB_23      -0.0044898000
_diffrn_orient_matrix_UB_31      0.1274014000
_diffrn_orient_matrix_UB_32      0.0047061000
_diffrn_orient_matrix_UB_33      0.0007894000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                1747
_reflns_number_total             2419
_reflns_odcompleteness_completeness 98.02
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     50.38
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28e (release 10-06-2013 CrysAlis171 .NET)
(compiled Jun 10 2013,11:58:50)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28e (release 10-06-2013 CrysAlis171 .NET)
(compiled Jun 10 2013,11:58:50)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28e (release 10-06-2013 CrysAlis171 .NET)
(compiled Jun 10 2013,11:58:50)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.594
_refine_diff_density_min         -1.202
_refine_diff_density_rms         0.186
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         2419
_refine_ls_number_restraints     712
_refine_ls_R_factor_all          0.1697
_refine_ls_R_factor_gt           0.1449
_refine_ls_restrained_S_all      0.954
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1333P)²+61.8453P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3606
_refine_ls_wR_factor_ref         0.3755
_refine_special_details          
;
 Anisotropic displacement parameters were restrained using DELU, SIMU and ISOR
 restraints. Nitrogen atoms N3 and N7 were group refined using the EADP constraint
 to avoid thermal parameters going non-positive definite.

 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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.1 and sigma
for terminal atoms of 0.2
Uanis(N3) = Uanis(N7)
4. Others
 Fixed Sof: H3A(0.5) H3B(0.5) H12B(0.5) H12C(0.5) H14B(0.5) H14C(0.5) C15(0.5)
 H15(0.5) C16(0.5) H16(0.5) C26(0.5) H26A(0.5) H26B(0.5) H26C(0.5) H28B(0.5)
 H28C(0.5) F5(0.75) F6(0.75) F7(0.75) F8(0.75) C17(0.5) H17A(0.5) H17B(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C17(H17A,H17B)
5.b Me refined with riding coordinates:
 C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C26(H26A,H26B,H26C), C28(H28A,H28B,
 H28C)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C8(H8), C10(H10), C11(H11), C15(H15),
 C16(H16), C19(H19), C20(H20), C22(H22), C24(H24), C25(H25)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Pd1 Pd 0.9097(3) 0.2500 0.05401(11) 0.0892(10) Uani 1 d . . 2 S TU P
O1 O 1.360(2) 0.2500 -0.0790(11) 0.118(7) Uani 1 d . . 2 S TU P
N1 N 0.780(2) 0.2500 -0.0688(12) 0.092(6) Uani 1 d . . 2 S TU P
C1 C 0.746(4) 0.2500 0.0660(18) 0.118(10) Uani 1 d . . 2 S TU P
H1 H 0.7253 0.2500 0.1083 0.141 Uiso 1 calc . . 2 RS T P
N2 N 0.954(2) 0.2500 -0.0705(10) 0.064(4) Uani 1 d . . 2 S TU P
C2 C 0.667(4) 0.2500 0.0267(19) 0.120(9) Uani 1 d . . 2 S TU P
H2 H 0.5948 0.2500 0.0432 0.144 Uiso 1 calc . . 2 RS T P
N3 N 1.068(2) 0.2500 0.0158(10) 0.072(3) Uani 1 d . . 2 S TU P
C3 C 0.671(3) 0.2500 -0.0453(17) 0.114(8) Uani 1 d . . 2 S TU P
H3A H 0.6317 0.1336 -0.0615 0.137 Uiso 0.50 calc . . 1 R . .
H3B H 0.6317 0.3664 -0.0615 0.137 Uiso 0.50 calc . . 1 R . .
N4 N 0.962(3) 0.2500 0.1444(12) 0.095(6) Uani 1 d . . 2 S TU P
C4 C 0.877(3) 0.2500 -0.0295(14) 0.076(5) Uani 1 d . . 2 S TU P
C5 C 0.799(3) 0.2500 -0.1326(16) 0.100(7) Uani 1 d . . 2 S TU P
H5 H 0.7479 0.2500 -0.1670 0.120 Uiso 1 calc . . 2 RS T P
C6 C 0.912(3) 0.2500 -0.1321(14) 0.079(6) Uani 1 d . . 2 S TU P
H6 H 0.9555 0.2500 -0.1681 0.094 Uiso 1 calc . . 2 RS T P
C7 C 1.066(3) 0.2500 -0.0453(13) 0.070(4) Uani 1 d . . 2 S TU P
C8 C 1.156(3) 0.2500 -0.0824(15) 0.091(7) Uani 1 d . . 2 S TU P
H8 H 1.1484 0.2500 -0.1266 0.109 Uiso 1 calc . . 2 RS T P
C9 C 1.255(3) 0.2500 -0.0536(16) 0.102(7) Uani 1 d . . 2 S TU P
C10 C 1.266(3) 0.2500 0.0108(16) 0.101(7) Uani 1 d . . 2 S TU P
H10 H 1.3363 0.2500 0.0320 0.121 Uiso 1 calc . . 2 RS T P
C11 C 1.166(3) 0.2500 0.0432(14) 0.077(5) Uani 1 d . . 2 S TU P
H11 H 1.1703 0.2500 0.0874 0.092 Uiso 1 calc . . 2 RS T P
C12 C 1.358(3) 0.2500 -0.1448(16) 0.136(15) Uani 1 d . . 2 S TU P
H12A H 1.4339 0.2500 -0.1594 0.205 Uiso 1 calc A -1 2 RS T P
H12B H 1.3193 0.3666 -0.1604 0.205 Uiso 0.50 calc A -1 1 R . .
H12C H 1.3193 0.1334 -0.1604 0.205 Uiso 0.50 calc A -1 1 R . .
C13 C 0.997(3) 0.2500 0.1938(15) 0.082(7) Uani 1 d . . 2 S TU P
C14 C 1.062(3) 0.2500 0.2588(14) 0.097(10) Uani 1 d . . 2 S TU P
H14A H 1.1416 0.2500 0.2521 0.146 Uiso 1 calc B -1 2 RS T P
H14B H 1.0421 0.1334 0.2823 0.146 Uiso 0.50 calc B -1 1 R . .
H14C H 1.0421 0.3666 0.2823 0.146 Uiso 0.50 calc B -1 1 R . .
Pd2 Pd 0.6350(3) 0.2500 0.48013(12) 0.1080(12) Uani 1 d . . 2 S TU P
O2 O 0.122(3) 0.2500 0.4812(15) 0.182(12) Uani 1 d . . 2 S TU P
N5 N 0.640(2) 0.2500 0.6198(12) 0.089(6) Uani 1 d . . 2 S TU P
N6 N 0.481(2) 0.2500 0.5736(12) 0.095(6) Uani 1 d . . 2 S TU P
N7 N 0.464(2) 0.2500 0.4680(10) 0.072(3) Uani 1 d C . 2 S TU P
N8 N 0.669(3) 0.2500 0.3841(14) 0.136(11) Uani 1 d C . 2 S TU P
C15 C 0.791(4) 0.325(6) 0.513(2) 0.085(9) Uani 0.50 d C -1 1 . U .
H15 H 0.8431 0.3706 0.4845 0.102 Uiso 0.50 calc C -1 1 R . .
C16 C 0.822(4) 0.312(5) 0.572(2) 0.086(9) Uani 0.50 d C -1 1 . U .
H16 H 0.9005 0.3095 0.5784 0.103 Uiso 0.50 calc C -1 1 R . .
C18 C 0.593(3) 0.2500 0.5626(13) 0.069(5) Uani 1 d C . 2 S TU P
C19 C 0.558(3) 0.2500 0.6659(16) 0.098(8) Uani 1 d C . 2 S TU P
H19 H 0.5714 0.2500 0.7098 0.118 Uiso 1 calc . . 2 RS T P
C20 C 0.458(3) 0.2500 0.6364(14) 0.097(8) Uani 1 d C . 2 S TU P
H20 H 0.3879 0.2500 0.6546 0.116 Uiso 1 calc . . 2 RS T P
C21 C 0.410(3) 0.2500 0.5221(15) 0.097(7) Uani 1 d C . 2 S TU P
C22 C 0.292(3) 0.2500 0.5257(19) 0.128(9) Uani 1 d . . 2 S TU P
H22 H 0.2573 0.2500 0.5648 0.154 Uiso 1 calc C . 2 RS T P
C23 C 0.232(4) 0.2500 0.473(2) 0.151(10) Uani 1 d C . 2 S TU P
C24 C 0.277(4) 0.2500 0.4168(19) 0.132(9) Uani 1 d . . 2 S TU P
H24 H 0.2307 0.2500 0.3800 0.159 Uiso 1 calc C . 2 RS T P
C25 C 0.388(3) 0.2500 0.4130(16) 0.100(7) Uani 1 d C . 2 S TU P
H25 H 0.4186 0.2500 0.3728 0.120 Uiso 1 calc . . 2 RS T P
C26 C 0.041(5) 0.333(14) 0.427(3) 0.18(3) Uani 0.50 d D -1 1 . U .
H26A H 0.0585 0.4702 0.4187 0.272 Uiso 0.50 calc D -1 1 R . .
H26B H -0.0358 0.3222 0.4393 0.272 Uiso 0.50 calc D -1 1 R . .
H26C H 0.0507 0.2574 0.3884 0.272 Uiso 0.50 calc D -1 1 R . .
C27 C 0.688(3) 0.2500 0.3352(16) 0.113(11) Uani 1 d . . 2 S TU P
C28 C 0.711(3) 0.2500 0.2680(15) 0.128(14) Uani 1 d C . 2 S TU P
H28A H 0.6412 0.2500 0.2436 0.192 Uiso 1 calc . . 2 RS T P
H28B H 0.7538 0.1334 0.2579 0.192 Uiso 0.50 calc . . 1 R . .
H28C H 0.7538 0.3666 0.2579 0.192 Uiso 0.50 calc . . 1 R . .
F1 F 0.7564(18) 0.7500 0.2892(12) 0.149(8) Uani 1 d . . 2 S TU P
P1 P 0.8887(9) 0.7500 0.2916(5) 0.137(4) Uani 1 d . . 2 S TU P
F2 F 0.8850(12) 0.906(3) 0.2368(6) 0.145(6) Uani 1 d . . 1 . U .
F3 F 1.0164(19) 0.7500 0.2938(11) 0.152(8) Uani 1 d . . 2 S TU P
F4 F 0.8880(14) 0.588(4) 0.3425(7) 0.165(7) Uani 1 d . . 1 . U .
P2 P 0.3781(12) 0.2500 0.2124(5) 0.131(4) Uani 1 d . . 2 S TU P
F5 F 0.311(2) 0.101(4) 0.2553(13) 0.170(8) Uani 0.75 d . . 1 . U .
F6 F 0.460(2) 0.368(4) 0.2513(15) 0.193(9) Uani 0.75 d . . 1 . U .
F7 F 0.424(3) 0.388(6) 0.1693(15) 0.218(12) Uani 0.75 d . . 1 . U .
F8 F 0.286(2) 0.352(4) 0.1772(12) 0.174(9) Uani 0.75 d . . 1 . U .
C17 C 0.760(3) 0.300(7) 0.6328(18) 0.087(10) Uani 0.50 d C -1 1 . U .
H17A H 0.7944 0.1998 0.6603 0.104 Uiso 0.50 calc C -1 1 R . .
H17B H 0.7652 0.4271 0.6548 0.104 Uiso 0.50 calc C -1 1 R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C1 2.00(4) . ?
Pd1 N3 2.11(3) . ?
Pd1 N4 2.02(3) . ?
Pd1 C4 1.82(3) . ?
O1 C9 1.40(4) . ?
O1 C12 1.41(4) . ?
N1 C3 1.42(4) . ?
N1 C4 1.42(4) . ?
N1 C5 1.40(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.26(5) . ?
N2 C4 1.31(4) . ?
N2 C6 1.40(3) . ?
N2 C7 1.44(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.55(5) . ?
N3 C7 1.31(3) . ?
N3 C11 1.30(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
N4 C13 1.13(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.36(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.38(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.33(5) . ?
C9 C10 1.38(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.41(5) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.58(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
Pd2 N7 2.08(3) . ?
Pd2 N8 2.11(3) . ?
Pd2 C15 2.06(5) 4_565 ?
Pd2 C15 2.06(5) . ?
Pd2 C18 1.86(3) . ?
O2 C23 1.34(5) . ?
O2 C26 1.61(6) . ?
O2 C26 1.61(6) 4_565 ?
N5 C18 1.33(4) . ?
N5 C19 1.42(4) . ?
N5 C17 1.51(4) . ?
N5 C17 1.51(4) 4_565 ?
N6 C18 1.38(4) . ?
N6 C20 1.38(4) . ?
N6 C21 1.38(4) . ?
N7 C21 1.35(4) . ?
N7 C25 1.47(4) . ?
N8 C27 1.08(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.31(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.53(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.34(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.43(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.33(5) . ?
C23 C24 1.33(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.35(5) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.48(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
F1 P1 1.60(2) . ?
P1 F2 1.589(19) . ?
P1 F2 1.589(19) 4_575 ?
P1 F3 1.54(2) . ?
P1 F4 1.56(2) 4_575 ?
P1 F4 1.56(2) . ?
P2 F5 1.62(3) 4_565 ?
P2 F5 1.62(3) . ?
P2 F6 1.51(3) . ?
P2 F6 1.51(3) 4_565 ?
P2 F7 1.45(3) . ?
P2 F7 1.45(3) 4_565 ?
P2 F8 1.50(2) . ?
P2 F8 1.50(2) 4_565 ?
F5 F8 1.72(3) 4_565 ?
F6 F6 1.62(6) 4_565 ?
F8 F5 1.72(3) 4_565 ?
F8 F8 1.41(6) 4_565 ?
C17 H17A 0.9900 . ?
C17 H17B 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
C1 Pd1 N3 164.6(13) . . ?
C1 Pd1 N4 98.8(14) . . ?
N4 Pd1 N3 96.6(11) . . ?
C4 Pd1 C1 86.6(16) . . ?
C4 Pd1 N3 78.0(13) . . ?
C4 Pd1 N4 174.6(14) . . ?
C9 O1 C12 114(3) . . ?
C3 N1 C4 123(3) . . ?
C5 N1 C3 122(3) . . ?
C5 N1 C4 115(3) . . ?
Pd1 C1 H1 114.8 . . ?
C2 C1 Pd1 130(3) . . ?
C2 C1 H1 114.8 . . ?
C4 N2 C6 113(3) . . ?
C4 N2 C7 115(2) . . ?
C6 N2 C7 131(3) . . ?
C1 C2 H2 116.0 . . ?
C1 C2 C3 128(4) . . ?
C3 C2 H2 116.0 . . ?
C7 N3 Pd1 113(2) . . ?
C11 N3 Pd1 130(2) . . ?
C11 N3 C7 116(3) . . ?
N1 C3 C2 115(3) . . ?
N1 C3 H3A 108.6 . . ?
N1 C3 H3B 108.6 . . ?
C2 C3 H3A 108.6 . . ?
C2 C3 H3B 108.6 . . ?
H3A C3 H3B 107.5 . . ?
C13 N4 Pd1 176(3) . . ?
N1 C4 Pd1 137(2) . . ?
N2 C4 Pd1 122(3) . . ?
N2 C4 N1 101(3) . . ?
N1 C5 H5 129.4 . . ?
C6 C5 N1 101(3) . . ?
C6 C5 H5 129.4 . . ?
N2 C6 H6 125.1 . . ?
C5 C6 N2 110(3) . . ?
C5 C6 H6 125.1 . . ?
N3 C7 N2 112(3) . . ?
N3 C7 C8 126(3) . . ?
C8 C7 N2 122(3) . . ?
C7 C8 H8 121.6 . . ?
C9 C8 C7 117(3) . . ?
C9 C8 H8 121.6 . . ?
C8 C9 O1 129(3) . . ?
C8 C9 C10 121(4) . . ?
C10 C9 O1 109(3) . . ?
C9 C10 H10 122.1 . . ?
C9 C10 C11 116(4) . . ?
C11 C10 H10 122.1 . . ?
N3 C11 C10 124(3) . . ?
N3 C11 H11 118.1 . . ?
C10 C11 H11 118.1 . . ?
O1 C12 H12A 109.5 . . ?
O1 C12 H12B 109.5 . . ?
O1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N4 C13 C14 173(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N7 Pd2 N8 95.9(11) . . ?
C15 Pd2 N7 160.2(12) 4_565 . ?
C15 Pd2 N7 160.2(12) . . ?
C15 Pd2 N8 97.6(15) 4_565 . ?
C15 Pd2 N8 97.6(15) . . ?
C15 Pd2 C15 29(2) . 4_565 ?
C18 Pd2 N7 79.4(12) . . ?
C18 Pd2 N8 175.3(14) . . ?
C18 Pd2 C15 87.0(15) . 4_565 ?
C18 Pd2 C15 87.0(15) . . ?
C23 O2 C26 119(4) . 4_565 ?
C23 O2 C26 119(4) . . ?
C26 O2 C26 41(6) 4_565 . ?
C18 N5 C19 111(3) . . ?
C18 N5 C17 123(3) . . ?
C18 N5 C17 123(3) . 4_565 ?
C19 N5 C17 124(3) . . ?
C19 N5 C17 124(3) . 4_565 ?
C17 N5 C17 26(3) . 4_565 ?
C18 N6 C20 113(3) . . ?
C18 N6 C21 117(3) . . ?
C21 N6 C20 130(3) . . ?
C21 N7 Pd2 114(2) . . ?
C21 N7 C25 112(3) . . ?
C25 N7 Pd2 134(2) . . ?
C27 N8 Pd2 179(3) . . ?
Pd2 C15 H15 118.3 . . ?
C16 C15 Pd2 123(3) . . ?
C16 C15 H15 118.3 . . ?
C15 C16 H16 113.2 . . ?
C15 C16 C17 134(4) . . ?
C17 C16 H16 113.2 . . ?
N5 C18 Pd2 139(3) . . ?
N5 C18 N6 103(2) . . ?
N6 C18 Pd2 118(2) . . ?
N5 C19 H19 126.2 . . ?
C20 C19 N5 108(3) . . ?
C20 C19 H19 126.2 . . ?
N6 C20 H20 127.6 . . ?
C19 C20 N6 105(3) . . ?
C19 C20 H20 127.6 . . ?
N6 C21 C22 124(3) . . ?
N7 C21 N6 112(3) . . ?
N7 C21 C22 124(3) . . ?
C21 C22 H22 121.0 . . ?
C23 C22 C21 118(4) . . ?
C23 C22 H22 121.0 . . ?
C22 C23 O2 113(4) . . ?
C24 C23 O2 124(4) . . ?
C24 C23 C22 123(5) . . ?
C23 C24 H24 120.3 . . ?
C23 C24 C25 119(4) . . ?
C25 C24 H24 120.3 . . ?
N7 C25 H25 118.4 . . ?
C24 C25 N7 123(3) . . ?
C24 C25 H25 118.4 . . ?
O2 C26 H26A 109.5 . . ?
O2 C26 H26B 109.5 . . ?
O2 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N8 C27 C28 179(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
F2 P1 F1 88.4(10) 4_575 . ?
F2 P1 F1 88.4(10) . . ?
F2 P1 F2 84.6(15) 4_575 . ?
F3 P1 F1 179.9(15) . . ?
F3 P1 F2 91.6(10) . 4_575 ?
F3 P1 F2 91.6(10) . . ?
F3 P1 F4 90.4(10) . 4_575 ?
F3 P1 F4 90.4(10) . . ?
F4 P1 F1 89.7(10) . . ?
F4 P1 F1 89.7(10) 4_575 . ?
F4 P1 F2 176.4(12) . . ?
F4 P1 F2 92.3(10) 4_575 . ?
F4 P1 F2 176.4(12) 4_575 4_575 ?
F4 P1 F2 92.3(10) . 4_575 ?
F4 P1 F4 90.8(16) 4_575 . ?
F5 P2 F5 79(2) . 4_565 ?
F6 P2 F5 71.2(14) . 4_565 ?
F6 P2 F5 111.1(18) . . ?
F6 P2 F5 71.2(14) 4_565 . ?
F6 P2 F5 111.1(18) 4_565 4_565 ?
F6 P2 F6 65(2) 4_565 . ?
F7 P2 F5 99.4(18) . 4_565 ?
F7 P2 F5 172(2) 4_565 4_565 ?
F7 P2 F5 99.4(18) 4_565 . ?
F7 P2 F5 172(2) . . ?
F7 P2 F6 75.1(19) 4_565 4_565 ?
F7 P2 F6 116(2) . 4_565 ?
F7 P2 F6 75.1(19) . . ?
F7 P2 F6 116(2) 4_565 . ?
F7 P2 F7 81(3) . 4_565 ?
F7 P2 F8 70.5(18) . . ?
F7 P2 F8 106.2(19) . 4_565 ?
F7 P2 F8 70.5(18) 4_565 4_565 ?
F7 P2 F8 106.2(19) 4_565 . ?
F8 P2 F5 67.0(15) 4_565 . ?
F8 P2 F5 101.8(17) 4_565 4_565 ?
F8 P2 F5 67.0(15) . 4_565 ?
F8 P2 F5 101.8(17) . . ?
F8 P2 F6 173.0(19) . 4_565 ?
F8 P2 F6 119.2(16) . . ?
F8 P2 F6 119.2(16) 4_565 4_565 ?
F8 P2 F6 173.0(19) 4_565 . ?
F8 P2 F8 56(2) 4_565 . ?
P2 F5 F8 53.2(12) . 4_565 ?
P2 F6 F6 57.5(11) . 4_565 ?
P2 F8 F5 59.8(13) . 4_565 ?
F8 F8 P2 62.0(11) 4_565 . ?
F8 F8 F5 100.8(14) 4_565 4_565 ?
N5 C17 C16 111(3) . . ?
N5 C17 H17A 109.5 . . ?
N5 C17 H17B 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?

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
Pd1 C1 C2 C3 0.000(2) . . . . ?
Pd1 N3 C7 N2 0.0 . . . . ?
Pd1 N3 C7 C8 180.000(1) . . . . ?
Pd1 N3 C11 C10 180.0 . . . . ?
Pd1 N4 C13 C14 0.00(5) . . . . ?
O1 C9 C10 C11 180.0 . . . . ?
N1 C5 C6 N2 0.000(2) . . . . ?
C1 Pd1 N3 C7 0.000(1) . . . . ?
C1 Pd1 N3 C11 180.000(1) . . . . ?
C1 Pd1 N4 C13 180.00(3) . . . . ?
C1 Pd1 C4 N1 0.0 . . . . ?
C1 Pd1 C4 N2 180.0 . . . . ?
C1 C2 C3 N1 0.000(1) . . . . ?
N2 C7 C8 C9 180.000(1) . . . . ?
N3 Pd1 C1 C2 0.000(3) . . . . ?
N3 Pd1 N4 C13 0.00(3) . . . . ?
N3 Pd1 C4 N1 180.0 . . . . ?
N3 Pd1 C4 N2 0.000(1) . . . . ?
N3 C7 C8 C9 0.000(2) . . . . ?
C3 N1 C4 Pd1 0.000(2) . . . . ?
C3 N1 C4 N2 180.000(1) . . . . ?
C3 N1 C5 C6 180.000(2) . . . . ?
N4 Pd1 C1 C2 180.000(1) . . . . ?
N4 Pd1 N3 C7 180.000(1) . . . . ?
N4 Pd1 N3 C11 0.0 . . . . ?
N4 Pd1 C4 N1 180.000(3) . . . . ?
N4 Pd1 C4 N2 0.000(2) . . . . ?
C4 Pd1 C1 C2 0.000(1) . . . . ?
C4 Pd1 N3 C7 0.0 . . . . ?
C4 Pd1 N3 C11 180.0 . . . . ?
C4 Pd1 N4 C13 0.00(3) . . . . ?
C4 N1 C3 C2 0.0 . . . . ?
C4 N1 C5 C6 0.000(2) . . . . ?
C4 N2 C6 C5 0.000(2) . . . . ?
C4 N2 C7 N3 0.000(1) . . . . ?
C4 N2 C7 C8 180.0 . . . . ?
C5 N1 C3 C2 180.000(2) . . . . ?
C5 N1 C4 Pd1 180.000(2) . . . . ?
C5 N1 C4 N2 0.000(2) . . . . ?
C6 N2 C4 Pd1 180.000(1) . . . . ?
C6 N2 C4 N1 0.000(1) . . . . ?
C6 N2 C7 N3 180.000(2) . . . . ?
C6 N2 C7 C8 0.000(1) . . . . ?
C7 N2 C4 Pd1 0.000(1) . . . . ?
C7 N2 C4 N1 180.000(1) . . . . ?
C7 N2 C6 C5 180.000(2) . . . . ?
C7 N3 C11 C10 0.000(1) . . . . ?
C7 C8 C9 O1 180.0 . . . . ?
C7 C8 C9 C10 0.000(2) . . . . ?
C8 C9 C10 C11 0.000(1) . . . . ?
C9 C10 C11 N3 0.000(1) . . . . ?
C11 N3 C7 N2 180.0 . . . . ?
C11 N3 C7 C8 0.000(1) . . . . ?
C12 O1 C9 C8 0.000(2) . . . . ?
C12 O1 C9 C10 180.000(1) . . . . ?
Pd2 N7 C21 N6 0.000(7) . . . . ?
Pd2 N7 C21 C22 180.000(8) . . . . ?
Pd2 N7 C25 C24 180.000(8) . . . . ?
Pd2 N8 C27 C28 180.0(3) . . . . ?
Pd2 C15 C16 C17 -19(6) . . . . ?
O2 C23 C24 C25 180.000(10) . . . . ?
N5 C19 C20 N6 0.000(9) . . . . ?
N6 C21 C22 C23 180.000(11) . . . . ?
N7 Pd2 N8 C27 180.0(4) . . . . ?
N7 Pd2 C15 C16 60(6) . . . . ?
N7 Pd2 C18 N5 180.000(9) . . . . ?
N7 Pd2 C18 N6 0.000(6) . . . . ?
N7 C21 C22 C23 0.000(12) . . . . ?
N8 Pd2 N7 C21 180.000(6) . . . . ?
N8 Pd2 N7 C25 0.000(7) . . . . ?
N8 Pd2 C15 C16 -167(3) . . . . ?
N8 Pd2 C18 N5 180.00(5) . . . . ?
N8 Pd2 C18 N6 0.00(5) . . . . ?
C15 Pd2 N7 C21 47(4) 4_565 . . . ?
C15 Pd2 N7 C21 -47(4) . . . . ?
C15 Pd2 N7 C25 133(4) . . . . ?
C15 Pd2 N7 C25 -133(4) 4_565 . . . ?
C15 Pd2 N8 C27 14.5(12) . . . . ?
C15 Pd2 N8 C27 -14.5(12) 4_565 . . . ?
C15 Pd2 C15 C16 -75(4) 4_565 . . . ?
C15 Pd2 C18 N5 14.4(11) 4_565 . . . ?
C15 Pd2 C18 N5 -14.4(11) . . . . ?
C15 Pd2 C18 N6 165.6(11) . . . . ?
C15 Pd2 C18 N6 -165.6(11) 4_565 . . . ?
C15 C16 C17 N5 15(6) . . . . ?
C18 Pd2 N7 C21 0.000(6) . . . . ?
C18 Pd2 N7 C25 180.000(7) . . . . ?
C18 Pd2 N8 C27 180.0(3) . . . . ?
C18 Pd2 C15 C16 14(3) . . . . ?
C18 N5 C19 C20 0.000(10) . . . . ?
C18 N5 C17 C16 -11(4) . . . . ?
C18 N6 C20 C19 0.000(10) . . . . ?
C18 N6 C21 N7 0.000(9) . . . . ?
C18 N6 C21 C22 180.000(9) . . . . ?
C19 N5 C18 Pd2 180.000(8) . . . . ?
C19 N5 C18 N6 0.000(9) . . . . ?
C19 N5 C17 C16 -173(2) . . . . ?
C20 N6 C18 Pd2 180.000(7) . . . . ?
C20 N6 C18 N5 0.000(9) . . . . ?
C20 N6 C21 N7 180.000(8) . . . . ?
C20 N6 C21 C22 0.000(13) . . . . ?
C21 N6 C18 Pd2 0.000(7) . . . . ?
C21 N6 C18 N5 180.000(7) . . . . ?
C21 N6 C20 C19 180.000(12) . . . . ?
C21 N7 C25 C24 0.000(9) . . . . ?
C21 C22 C23 O2 180.000(8) . . . . ?
C21 C22 C23 C24 0.000(14) . . . . ?
C22 C23 C24 C25 0.000(13) . . . . ?
C23 C24 C25 N7 0.000(9) . . . . ?
C25 N7 C21 N6 180.000(6) . . . . ?
C25 N7 C21 C22 0.000(10) . . . . ?
C26 O2 C23 C22 156(4) . . . . ?
C26 O2 C23 C22 -156(4) 4_565 . . . ?
C26 O2 C23 C24 24(4) 4_565 . . . ?
C26 O2 C23 C24 -24(4) . . . . ?
F5 P2 F5 F8 108.2(16) 4_565 . . 4_565 ?
F5 P2 F6 F6 125.3(14) 4_565 . . 4_565 ?
F5 P2 F6 F6 55.9(12) . . . 4_565 ?
F5 P2 F8 F5 72(2) . . . 4_565 ?
F5 P2 F8 F8 -123.7(12) 4_565 . . 4_565 ?
F5 P2 F8 F8 -51.5(12) . . . 4_565 ?
F6 P2 F5 F8 172.8(19) . . . 4_565 ?
F6 P2 F5 F8 -135(2) 4_565 . . 4_565 ?
F6 P2 F8 F5 -50(2) . . . 4_565 ?
F6 P2 F8 F5 75(15) 4_565 . . 4_565 ?
F6 P2 F8 F8 -48(15) 4_565 . . 4_565 ?
F6 P2 F8 F8 -174(2) . . . 4_565 ?
F7 P2 F5 F8 -64.1(19) 4_565 . . 4_565 ?
F7 P2 F5 F8 32(13) . . . 4_565 ?
F7 P2 F6 F6 -56.8(17) 4_565 . . 4_565 ?
F7 P2 F6 F6 -129.2(18) . . . 4_565 ?
F7 P2 F8 F5 -109.8(19) . . . 4_565 ?
F7 P2 F8 F5 176(2) 4_565 . . 4_565 ?
F7 P2 F8 F8 126.6(16) . . . 4_565 ?
F7 P2 F8 F8 52.0(16) 4_565 . . 4_565 ?
F8 P2 F5 F8 45(2) . . . 4_565 ?
F8 P2 F6 F6 174(2) . . . 4_565 ?
F8 P2 F6 F6 129(15) 4_565 . . 4_565 ?
F8 P2 F8 F5 123.7(12) 4_565 . . 4_565 ?
C17 N5 C18 Pd2 -16(2) 4_565 . . . ?
C17 N5 C18 Pd2 16(2) . . . . ?
C17 N5 C18 N6 164(2) 4_565 . . . ?
C17 N5 C18 N6 -164(2) . . . . ?
C17 N5 C19 C20 -164(2) 4_565 . . . ?
C17 N5 C19 C20 164(2) . . . . ?
C17 N5 C17 C16 88(3) 4_565 . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
7 -1 -6 0.0246 6.9854 -0.9943 -5.9530 0.4225 -0.2132 0.8806
-7 -1 -4 0.0315 -7.0290 -1.0030 -4.1515 0.3312 -0.1877 -0.9035
7 1 4 0.0315 7.0290 1.0030 4.1515 -0.3312 0.1877 0.9035
-1 2 12 0.0116 -0.9509 1.9964 12.0906 -0.8934 0.3943 -0.1022
-7 -2 3 0.0328 -7.0090 -2.0031 2.7982 -0.1531 -0.4425 -0.9002
7 2 -3 0.0328 7.0090 2.0031 -2.7982 0.1531 0.4425 0.9002
0 -4 6 0.0524 0.0034 -3.9977 5.7952 -0.3584 -0.9194 -0.0138
0 4 -6 0.0524 -0.0034 3.9977 -5.7952 0.3584 0.9194 0.0138
-7 1 6 0.0246 -6.9854 0.9943 5.9530 -0.4225 0.2132 -0.8806
-1 4 -7 0.0531 -1.0084 3.9973 -6.8096 0.4339 0.9264 -0.1150
1 -4 7 0.0531 1.0084 -3.9973 6.8096 -0.4339 -0.9264 0.1150
0 -2 -13 0.0197 -0.0541 -1.9969 -13.1049 0.9689 -0.3873 -0.0266

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_THETM01_mrc090b             
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Weakly diffracting crystal with little high angle data. 
;
_vrf_PLAT023_mrc090b             
;
PROBLEM: Resolution (too) Low [sin(theta)/Lambda < 0.6]..      55.10 Degree
RESPONSE: Weakly diffracting crystal with little high angle data. 
;
# end Validation Reply Form
####################################################################### 
# 
# 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_mrc139_mo_b2
_database_code_depnum_ccdc_archive 'CCDC 1031839'
_audit_update_record             
;
2014-10-30 deposited with the CCDC.
2015-01-22 downloaded from the CCDC.
;
_audit_creation_date             2014-10-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_chemical_name_common            ?
_chemical_name_systematic        3.SbF6
_chemical_formula_moiety         'C14 H15 N4 O Pd, F6 Sb'
_chemical_formula_sum            'C14 H15 F6 N4 O Pd Sb'
_chemical_formula_weight         597.45
_chemical_absolute_configuration unk
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C14 H15 N4 O1 Pd1 Sb1 F6'
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'
F F 0.0171 0.0103 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z'

_cell_length_a                   13.0668(11)
_cell_length_b                   6.8152(4)
_cell_length_c                   21.0073(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.568(8)
_cell_angle_gamma                90.00
_cell_volume                     1870.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4250
_cell_measurement_temperature    119.99(18)
_cell_measurement_theta_max      26.7420
_cell_measurement_theta_min      3.1320
_exptl_absorpt_coefficient_mu    2.474
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.860
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28e (release 10-06-2013 CrysAlis171 .NET)
(compiled Jun 10 2013,11:58:50)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.121
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_unetI/netI     0.0728
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            12591
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.14
_diffrn_ambient_temperature      119.99(18)
_diffrn_detector_area_resol_mean 5.3095
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -7.00   80.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -       13.1072   37.0000  120.0000 87

#__ type_ start__ end____ width___ exp.time_
  2 omega    3.00   79.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -       13.1072   57.0000 -150.0000 76

#__ type_ start__ end____ width___ exp.time_
  3 omega  -50.00  -23.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -       13.1072  -57.0000  -60.0000 27

#__ type_ start__ end____ width___ exp.time_
  4 omega    7.00   38.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -       13.1072  -57.0000  -60.0000 31

#__ type_ start__ end____ width___ exp.time_
  5 omega   -7.00   22.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -       13.1072   37.0000   30.0000 29

#__ type_ start__ end____ width___ exp.time_
  6 omega  -19.00    6.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.8884  -57.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
  7 omega  -39.00   -2.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.8884  -37.0000 -150.0000 37
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0457462000
_diffrn_orient_matrix_UB_12      0.0290639000
_diffrn_orient_matrix_UB_13      0.0157805000
_diffrn_orient_matrix_UB_21      0.0288484000
_diffrn_orient_matrix_UB_22      -0.0315313000
_diffrn_orient_matrix_UB_23      -0.0265710000
_diffrn_orient_matrix_UB_31      -0.0044410000
_diffrn_orient_matrix_UB_32      0.0948446000
_diffrn_orient_matrix_UB_33      -0.0136267000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5147
_reflns_number_total             6225
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28e (release 10-06-2013 CrysAlis171 .NET)
(compiled Jun 10 2013,11:58:50)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28e (release 10-06-2013 CrysAlis171 .NET)
(compiled Jun 10 2013,11:58:50)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28e (release 10-06-2013 CrysAlis171 .NET)
(compiled Jun 10 2013,11:58:50)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.788
_refine_diff_density_min         -2.171
_refine_diff_density_rms         0.289
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         6225
_refine_ls_number_restraints     87
_refine_ls_R_factor_all          0.1393
_refine_ls_R_factor_gt           0.1189
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1480P)²+67.8856P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3056
_refine_ls_wR_factor_ref         0.3264
_refine_special_details          
;
 Extensive twinning observed. Data was refined with twin law (-1 0 0 0 -1 0 0 0 1) along with
 concurrent racemic twin refinement.

 Analysis by PLATON suggests possible change of space group to P21/m. Attempted solution and refinement
 in this space group led to nonsensical geometric parameters.

 Anisotropic refinement of Sb and Pd gave reasonable thermal parameters, Due to quality of data and 
 problems with twinning attempted anisotropic refinement of lighter elements led to nonsensical 
 thermal parameters, so all were refined isotropically.

 Molecular geometry around imidazole rings and pyridine rings or carbene ligands was restrained using 
 DFIX command. 

 Molecular geometry of SbF6 counterions was restrained using SADI command.

 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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O1-C9
 1.34 with sigma of 0.02
 O1-C12
 1.41 with sigma of 0.01
 C28-C27 = C14-C13
 1.5 with sigma of 0.02
 N8-C27 = N4-C13
 1.1 with sigma of 0.02
 N6-C18 = N5-C18 = N2-C4 = N1-C4
 1.34 with sigma of 0.02
 N1-C5 = N2-C6 = N6-C20 = N5-C19
 1.37 with sigma of 0.02
 C20-C19 = C6-C5
 1.35 with sigma of 0.02
 N3-C7 = N3-C11 = N7-C21 = N7-C25
 1.34 with sigma of 0.02
 Sb2-F11 \\sim Sb2-F7 \\sim Sb2-F8 \\sim Sb2-F9 \\sim Sb2-F10 \\sim Sb2-F12
\\sim Sb1-F3 \\sim Sb1-F4 ~
 Sb1-F6 \\sim Sb1-F5 \\sim Sb1-F2 \\sim Sb1-F1
 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C3(H3A,H3B)
3.b Me refined with riding coordinates:
 C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C14(H14A,H14B,H14C)
3.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C16(H16), C19(H19), C20(H20), C22(H22), C24(H24), C25(H25), C1(H1),
 C2(H2), C5(H5), C6(H6), C8(H8), C11(H11), C10(H10)
3.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Pd2 Pd 1.63194(15) 0.1824(3) 0.46965(12) 0.0433(6) Uani 1 d . . .
O2 O 1.1600(14) 0.175(5) 0.4302(9) 0.050(4) Uiso 1 d . . .
N5 N 1.6139(18) 0.132(4) 0.6108(9) 0.051(6) Uiso 1 d . . D
N6 N 1.4747(12) 0.182(5) 0.5553(8) 0.039(5) Uiso 1 d . . D
N7 N 1.4730(17) 0.203(5) 0.4497(9) 0.053(7) Uiso 1 d . . D
N8 N 1.6823(18) 0.139(4) 0.3759(11) 0.047(6) Uiso 1 d . . D
C15 C 1.773(2) 0.192(6) 0.5059(12) 0.042(6) Uiso 1 d . . .
H15 H 1.8286 0.2029 0.4786 0.050 Uiso 1 calc . . R
C16 C 1.791(3) 0.182(9) 0.5722(15) 0.061(8) Uiso 1 d . . .
H16 H 1.8598 0.1678 0.5823 0.073 Uiso 1 calc . . R
C17 C 1.726(3) 0.188(11) 0.6294(18) 0.074(10) Uiso 1 d . . .
H17A H 1.7282 0.3182 0.6477 0.088 Uiso 1 calc . . R
H17B H 1.7526 0.0958 0.6609 0.088 Uiso 1 calc . . R
C18 C 1.5801(11) 0.181(4) 0.5540(7) 0.016(3) Uiso 1 d . . D
C19 C 1.5374(19) 0.167(11) 0.6541(14) 0.081(10) Uiso 1 d . . D
H19 H 1.5442 0.1880 0.6977 0.097 Uiso 1 calc . . R
C20 C 1.450(2) 0.164(9) 0.6184(10) 0.063(8) Uiso 1 d . . D
H20 H 1.3838 0.1511 0.6342 0.075 Uiso 1 calc . . R
C21 C 1.4179(17) 0.180(6) 0.5020(9) 0.035(5) Uiso 1 d . . D
C22 C 1.305(2) 0.200(6) 0.5025(13) 0.043(7) Uiso 1 d . . .
H22 H 1.2680 0.2242 0.5393 0.052 Uiso 1 calc . . R
C23 C 1.259(2) 0.179(9) 0.4426(14) 0.054(7) Uiso 1 d . . .
C24 C 1.315(2) 0.165(8) 0.3860(14) 0.052(7) Uiso 1 d . . .
H24 H 1.2850 0.1291 0.3475 0.063 Uiso 1 calc . . R
C25 C 1.427(2) 0.211(5) 0.3921(12) 0.053(8) Uiso 1 d . . D
H25 H 1.4645 0.2455 0.3564 0.064 Uiso 1 calc . . R
C26 C 1.096(2) 0.210(5) 0.4824(13) 0.048(8) Uiso 1 d . . .
H26A H 1.0288 0.2417 0.4675 0.072 Uiso 1 calc . . R
H26B H 1.1233 0.3170 0.5071 0.072 Uiso 1 calc . . R
H26C H 1.0938 0.0941 0.5085 0.072 Uiso 1 calc . . R
C27 C 1.695(4) 0.193(8) 0.3267(13) 0.101(14) Uiso 1 d . . D
C28 C 1.718(3) 0.108(7) 0.2624(17) 0.073(12) Uiso 1 d . . D
H28A H 1.7030 0.2029 0.2300 0.110 Uiso 1 calc . . R
H28B H 1.6769 -0.0072 0.2556 0.110 Uiso 1 calc . . R
H28C H 1.7892 0.0723 0.2606 0.110 Uiso 1 calc . . R
C1 C 0.7847(16) 0.116(3) 0.0845(10) 0.018(4) Uiso 1 d . . .
H1 H 0.7692 0.0432 0.1206 0.022 Uiso 1 calc . . R
Pd1 Pd 0.9272(2) 0.1652(6) 0.05726(11) 0.0604(7) Uani 1 d . . .
O1 O 1.293(3) 0.114(8) -0.122(2) 0.137(16) Uiso 1 d A 1 D
N1 N 0.7893(18) 0.133(5) -0.0603(12) 0.063(8) Uiso 1 d . . D
N2 N 0.9479(17) 0.154(6) -0.0764(9) 0.059(7) Uiso 1 d A . D
C2 C 0.705(3) 0.203(7) 0.0427(17) 0.066(10) Uiso 1 d . . .
H2 H 0.6647 0.3071 0.0564 0.079 Uiso 1 calc . . R
C3 C 0.691(4) 0.112(7) -0.026(2) 0.086(13) Uiso 1 d . . .
H3A H 0.6727 -0.0249 -0.0231 0.103 Uiso 1 calc . . R
H3B H 0.6375 0.1810 -0.0492 0.103 Uiso 1 calc . . R
N4 N 0.992(2) 0.146(7) 0.1494(13) 0.072(8) Uiso 1 d . . D
C4 C 0.8789(14) 0.159(5) -0.0307(10) 0.038(6) Uiso 1 d . . D
C5 C 0.805(2) 0.200(7) -0.1213(14) 0.069(10) Uiso 1 d . . D
H5 H 0.7571 0.2607 -0.1477 0.083 Uiso 1 calc . . R
C6 C 0.9036(19) 0.163(7) -0.1352(11) 0.054(7) Uiso 1 d . . D
H6 H 0.9335 0.1473 -0.1749 0.065 Uiso 1 calc . . R
C9 C 1.227(4) 0.132(11) -0.073(2) 0.107(17) Uiso 1 d . . D
C8 C 1.128(3) 0.138(7) -0.098(2) 0.078(12) Uiso 1 d A . .
H8 H 1.1154 0.1344 -0.1415 0.093 Uiso 1 calc . . R
C7 C 1.053(2) 0.149(6) -0.0560(10) 0.052(7) Uiso 1 d . . D
N3 N 1.0663(17) 0.165(6) 0.0080(9) 0.053(6) Uiso 1 d A . D
C11 C 1.162(2) 0.145(8) 0.029(2) 0.082(12) Uiso 1 d . . D
H11 H 1.1750 0.1372 0.0728 0.098 Uiso 1 calc A . R
C10 C 1.248(2) 0.136(5) -0.0146(13) 0.043(7) Uiso 1 d A . .
H10 H 1.3151 0.1331 0.0001 0.051 Uiso 1 calc . . R
C12 C 1.395(4) 0.137(16) -0.101(3) 0.16(3) Uiso 1 d . . D
H12A H 1.4407 0.1042 -0.1353 0.239 Uiso 1 calc A . GR
H12B H 1.4081 0.0520 -0.0657 0.239 Uiso 1 calc A . GR
H12C H 1.4063 0.2708 -0.0887 0.239 Uiso 1 calc A . GR
C13 C 1.041(2) 0.140(6) 0.1932(12) 0.060(9) Uiso 1 d . . D
C14 C 1.083(3) 0.099(6) 0.2588(13) 0.062(9) Uiso 1 d . . D
H14A H 1.1399 0.0114 0.2558 0.094 Uiso 1 calc . . R
H14B H 1.0304 0.0399 0.2842 0.094 Uiso 1 calc . . R
H14C H 1.1045 0.2198 0.2782 0.094 Uiso 1 calc . . R
Sb1 Sb 1.0748(2) 0.1578(13) -0.31672(13) 0.128(2) Uani 1 d B 1 .
F1 F 1.2095(11) 0.128(3) -0.3379(9) 0.067(6) Uiso 1 d B 1 .
F2 F 1.037(3) 0.350(4) -0.3746(13) 0.099(10) Uiso 1 d B 1 .
F3 F 1.103(3) 0.304(5) -0.2456(13) 0.124(12) Uiso 1 d B 1 .
F4 F 0.9427(14) 0.230(4) -0.2945(14) 0.105(9) Uiso 1 d B 1 .
F5 F 1.098(3) -0.050(4) -0.2630(16) 0.123(12) Uiso 1 d B 1 .
F6 F 1.066(3) -0.026(5) -0.3816(15) 0.123(14) Uiso 1 d B 1 .
Sb2 Sb 1.40026(17) 0.1616(5) 0.18688(11) 0.0617(7) Uani 1 d . . .
F7 F 1.394(2) 0.356(3) 0.1264(10) 0.084(7) Uiso 1 d . . .
F8 F 1.487(3) -0.001(6) 0.144(2) 0.163(17) Uiso 1 d . . .
F9 F 1.275(2) 0.071(8) 0.158(2) 0.19(2) Uiso 1 d . . .
F10 F 1.394(2) -0.033(3) 0.2479(11) 0.095(8) Uiso 1 d . . .
F11 F 1.495(3) 0.295(6) 0.2354(19) 0.147(15) Uiso 1 d . . .
F12 F 1.321(2) 0.320(4) 0.2376(14) 0.105(9) Uiso 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd2 N7 2.12(2) . ?
Pd2 N8 2.10(2) . ?
Pd2 C15 1.99(3) . ?
Pd2 C18 1.904(15) . ?
O2 C23 1.32(3) . ?
O2 C26 1.40(3) . ?
N5 C17 1.56(4) . ?
N5 C18 1.309(17) . ?
N5 C19 1.379(19) . ?
N6 C18 1.379(16) . ?
N6 C20 1.376(18) . ?
N6 C21 1.34(3) . ?
N7 C21 1.330(17) . ?
N7 C25 1.346(18) . ?
N8 C27 1.110(19) . ?
C15 H15 0.9300 . ?
C15 C16 1.41(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.47(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C19 H19 0.9300 . ?
C19 C20 1.364(19) . ?
C20 H20 0.9300 . ?
C21 C22 1.48(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.39(4) . ?
C23 C24 1.40(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.50(4) . ?
C25 H25 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.504(19) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C1 H1 0.9300 . ?
C1 Pd1 1.98(2) . ?
C1 C2 1.48(4) . ?
Pd1 N4 2.11(2) . ?
Pd1 C4 1.95(2) . ?
Pd1 N3 2.10(2) . ?
O1 C9 1.356(19) . ?
O1 C12 1.409(10) . ?
N1 C3 1.48(5) . ?
N1 C4 1.333(18) . ?
N1 C5 1.380(19) . ?
N2 C4 1.324(17) . ?
N2 C6 1.362(18) . ?
N2 C7 1.43(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.58(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
N4 C13 1.119(18) . ?
C5 H5 0.9300 . ?
C5 C6 1.346(19) . ?
C6 H6 0.9300 . ?
C9 C8 1.38(6) . ?
C9 C10 1.26(6) . ?
C8 H8 0.9300 . ?
C8 C7 1.33(5) . ?
C7 N3 1.359(18) . ?
N3 C11 1.336(19) . ?
C11 H11 0.9300 . ?
C11 C10 1.46(5) . ?
C10 H10 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.503(18) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
Sb1 F1 1.830(14) . ?
Sb1 F2 1.853(15) . ?
Sb1 F3 1.828(16) . ?
Sb1 F4 1.859(15) . ?
Sb1 F5 1.836(16) . ?
Sb1 F6 1.853(16) . ?
Sb2 F7 1.835(15) . ?
Sb2 F8 1.833(17) . ?
Sb2 F9 1.842(17) . ?
Sb2 F10 1.846(15) . ?
Sb2 F11 1.839(16) . ?
Sb2 F12 1.841(16) . ?

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
N8 Pd2 N7 98.0(8) . . ?
C15 Pd2 N7 167.6(11) . . ?
C15 Pd2 N8 93.7(10) . . ?
C18 Pd2 N7 80.1(7) . . ?
C18 Pd2 N8 171.4(11) . . ?
C18 Pd2 C15 88.9(9) . . ?
C23 O2 C26 115(2) . . ?
C18 N5 C17 118(2) . . ?
C18 N5 C19 109(2) . . ?
C19 N5 C17 119(3) . . ?
C20 N6 C18 105.3(18) . . ?
C21 N6 C18 122.1(16) . . ?
C21 N6 C20 132.1(19) . . ?
C21 N7 Pd2 111.5(16) . . ?
C21 N7 C25 120(2) . . ?
C25 N7 Pd2 127.5(19) . . ?
C27 N8 Pd2 151(4) . . ?
Pd2 C15 H15 119.5 . . ?
C16 C15 Pd2 121(2) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 H16 112.1 . . ?
C15 C16 C17 136(3) . . ?
C17 C16 H16 112.1 . . ?
N5 C17 H17A 109.8 . . ?
N5 C17 H17B 109.8 . . ?
C16 C17 N5 109(3) . . ?
C16 C17 H17A 109.8 . . ?
C16 C17 H17B 109.8 . . ?
H17A C17 H17B 108.2 . . ?
N5 C18 Pd2 136.8(15) . . ?
N5 C18 N6 108.2(17) . . ?
N6 C18 Pd2 112.5(11) . . ?
N5 C19 H19 127.9 . . ?
C20 C19 N5 104(3) . . ?
C20 C19 H19 127.9 . . ?
N6 C20 H20 125.6 . . ?
C19 C20 N6 109(2) . . ?
C19 C20 H20 125.6 . . ?
N6 C21 C22 122.6(18) . . ?
N7 C21 N6 112.9(19) . . ?
N7 C21 C22 123(2) . . ?
C21 C22 H22 123.1 . . ?
C23 C22 C21 114(2) . . ?
C23 C22 H22 123.1 . . ?
O2 C23 C22 126(3) . . ?
O2 C23 C24 110(3) . . ?
C22 C23 C24 123(3) . . ?
C23 C24 H24 122.4 . . ?
C23 C24 C25 115(3) . . ?
C25 C24 H24 122.4 . . ?
N7 C25 C24 120(3) . . ?
N7 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
O2 C26 H26A 109.5 . . ?
O2 C26 H26B 109.5 . . ?
O2 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N8 C27 C28 138(5) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Pd1 C1 H1 122.7 . . ?
C2 C1 H1 122.7 . . ?
C2 C1 Pd1 114.7(19) . . ?
C1 Pd1 N4 95.3(10) . . ?
C1 Pd1 N3 164.2(10) . . ?
C4 Pd1 C1 88.5(8) . . ?
C4 Pd1 N4 173.3(14) . . ?
C4 Pd1 N3 78.8(8) . . ?
N3 Pd1 N4 96.5(10) . . ?
C9 O1 C12 111(5) . . ?
C4 N1 C3 123(3) . . ?
C4 N1 C5 104(2) . . ?
C5 N1 C3 128(3) . . ?
C4 N2 C6 112(2) . . ?
C4 N2 C7 116.1(19) . . ?
C6 N2 C7 132(2) . . ?
C1 C2 H2 121.4 . . ?
C1 C2 C3 117(4) . . ?
C3 C2 H2 121.4 . . ?
N1 C3 C2 108(3) . . ?
N1 C3 H3A 110.0 . . ?
N1 C3 H3B 110.0 . . ?
C2 C3 H3A 110.0 . . ?
C2 C3 H3B 110.0 . . ?
H3A C3 H3B 108.4 . . ?
C13 N4 Pd1 168(3) . . ?
N1 C4 Pd1 136.1(18) . . ?
N2 C4 Pd1 118.2(15) . . ?
N2 C4 N1 105(2) . . ?
N1 C5 H5 126.5 . . ?
C6 C5 N1 107(3) . . ?
C6 C5 H5 126.5 . . ?
N2 C6 H6 128.9 . . ?
C5 C6 N2 102(2) . . ?
C5 C6 H6 128.9 . . ?
O1 C9 C8 109(4) . . ?
C10 C9 O1 128(5) . . ?
C10 C9 C8 124(4) . . ?
C9 C8 H8 121.6 . . ?
C7 C8 C9 117(4) . . ?
C7 C8 H8 121.6 . . ?
C8 C7 N2 121(2) . . ?
C8 C7 N3 125(3) . . ?
N3 C7 N2 114(2) . . ?
C7 N3 Pd1 112.5(18) . . ?
C11 N3 Pd1 131(2) . . ?
C11 N3 C7 116(3) . . ?
N3 C11 H11 119.4 . . ?
N3 C11 C10 121(3) . . ?
C10 C11 H11 119.4 . . ?
C9 C10 C11 117(3) . . ?
C9 C10 H10 121.3 . . ?
C11 C10 H10 121.3 . . ?
N4 C13 C14 164(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
F1 Sb1 F2 99.6(13) . . ?
F1 Sb1 F4 171.0(13) . . ?
F1 Sb1 F5 84.9(15) . . ?
F1 Sb1 F6 78.3(15) . . ?
F2 Sb1 F4 74.8(15) . . ?
F3 Sb1 F1 94.3(14) . . ?
F3 Sb1 F2 101.6(17) . . ?
F3 Sb1 F4 80.2(16) . . ?
F3 Sb1 F5 83.5(19) . . ?
F3 Sb1 F6 168.0(19) . . ?
F5 Sb1 F2 172.8(17) . . ?
F5 Sb1 F4 101.4(16) . . ?
F5 Sb1 F6 86.4(19) . . ?
F6 Sb1 F2 89.0(13) . . ?
F6 Sb1 F4 108.3(16) . . ?
F7 Sb2 F9 89.2(19) . . ?
F7 Sb2 F10 174.8(13) . . ?
F7 Sb2 F11 92.9(17) . . ?
F7 Sb2 F12 87.6(14) . . ?
F8 Sb2 F7 96.7(18) . . ?
F8 Sb2 F9 101(2) . . ?
F8 Sb2 F10 86.7(19) . . ?
F8 Sb2 F11 99(2) . . ?
F8 Sb2 F12 174.1(19) . . ?
F9 Sb2 F10 86(2) . . ?
F11 Sb2 F9 160(2) . . ?
F11 Sb2 F10 90.4(17) . . ?
F11 Sb2 F12 76.7(17) . . ?
F12 Sb2 F9 83(2) . . ?
F12 Sb2 F10 89.3(14) . . ?

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
Pd2 N7 C21 N6 10(5) . . . . ?
Pd2 N7 C21 C22 176(3) . . . . ?
Pd2 N7 C25 C24 162(3) . . . . ?
Pd2 N8 C27 C28 -165(4) . . . . ?
Pd2 C15 C16 C17 -9(10) . . . . ?
O2 C23 C24 C25 167(4) . . . . ?
N5 C19 C20 N6 -16(7) . . . . ?
N6 C21 C22 C23 -176(4) . . . . ?
N7 Pd2 N8 C27 69(7) . . . . ?
N7 Pd2 C15 C16 31(10) . . . . ?
N7 Pd2 C18 N5 162(4) . . . . ?
N7 Pd2 C18 N6 3(3) . . . . ?
N7 C21 C22 C23 20(6) . . . . ?
N8 Pd2 N7 C21 164(3) . . . . ?
N8 Pd2 N7 C25 -8(4) . . . . ?
N8 Pd2 C15 C16 -168(4) . . . . ?
N8 Pd2 C18 N5 85(6) . . . . ?
N8 Pd2 C18 N6 -74(6) . . . . ?
C15 Pd2 N7 C21 -35(8) . . . . ?
C15 Pd2 N7 C25 153(6) . . . . ?
C15 Pd2 N8 C27 -107(7) . . . . ?
C15 Pd2 C18 N5 -23(4) . . . . ?
C15 Pd2 C18 N6 178(3) . . . . ?
C15 C16 C17 N5 21(10) . . . . ?
C17 N5 C18 Pd2 41(5) . . . . ?
C17 N5 C18 N6 -159(4) . . . . ?
C17 N5 C19 C20 162(5) . . . . ?
C18 Pd2 N7 C21 -8(3) . . . . ?
C18 Pd2 N7 C25 -179(4) . . . . ?
C18 Pd2 N8 C27 146(7) . . . . ?
C18 Pd2 C15 C16 4(4) . . . . ?
C18 N5 C17 C16 -32(6) . . . . ?
C18 N5 C19 C20 23(6) . . . . ?
C18 N6 C20 C19 5(6) . . . . ?
C18 N6 C21 N7 -8(6) . . . . ?
C18 N6 C21 C22 -174(4) . . . . ?
C19 N5 C17 C16 -167(5) . . . . ?
C19 N5 C18 Pd2 180(4) . . . . ?
C19 N5 C18 N6 -21(5) . . . . ?
C20 N6 C18 Pd2 175(3) . . . . ?
C20 N6 C18 N5 10(4) . . . . ?
C20 N6 C21 N7 -180(5) . . . . ?
C20 N6 C21 C22 15(8) . . . . ?
C21 N6 C18 Pd2 1(5) . . . . ?
C21 N6 C18 N5 -164(4) . . . . ?
C21 N6 C20 C19 177(5) . . . . ?
C21 N7 C25 C24 -9(6) . . . . ?
C21 C22 C23 O2 174(5) . . . . ?
C21 C22 C23 C24 -7(7) . . . . ?
C22 C23 C24 C25 -11(8) . . . . ?
C23 C24 C25 N7 20(6) . . . . ?
C25 N7 C21 N6 -177(4) . . . . ?
C25 N7 C21 C22 -12(6) . . . . ?
C26 O2 C23 C22 5(8) . . . . ?
C26 O2 C23 C24 -174(4) . . . . ?
C1 Pd1 N4 C13 177(21) . . . . ?
C1 Pd1 C4 N1 0(4) . . . . ?
C1 Pd1 C4 N2 -169(3) . . . . ?
C1 Pd1 N3 C7 33(7) . . . . ?
C1 Pd1 N3 C11 -134(4) . . . . ?
C1 C2 C3 N1 -60(5) . . . . ?
Pd1 C1 C2 C3 69(4) . . . . ?
Pd1 N4 C13 C14 -154(13) . . . . ?
Pd1 N3 C11 C10 176(3) . . . . ?
O1 C9 C8 C7 178(5) . . . . ?
O1 C9 C10 C11 -176(6) . . . . ?
N1 C5 C6 N2 -24(5) . . . . ?
N2 C7 N3 Pd1 6(5) . . . . ?
N2 C7 N3 C11 175(4) . . . . ?
C2 C1 Pd1 N4 153(3) . . . . ?
C2 C1 Pd1 C4 -33(3) . . . . ?
C2 C1 Pd1 N3 -69(5) . . . . ?
C3 N1 C4 Pd1 5(6) . . . . ?
C3 N1 C4 N2 175(4) . . . . ?
C3 N1 C5 C6 -170(4) . . . . ?
N4 Pd1 C4 N1 124(11) . . . . ?
N4 Pd1 C4 N2 -45(14) . . . . ?
N4 Pd1 N3 C7 171(3) . . . . ?
N4 Pd1 N3 C11 4(5) . . . . ?
C4 Pd1 N4 C13 53(29) . . . . ?
C4 Pd1 N3 C7 -4(3) . . . . ?
C4 Pd1 N3 C11 -171(5) . . . . ?
C4 N1 C3 C2 21(5) . . . . ?
C4 N1 C5 C6 32(5) . . . . ?
C4 N2 C6 C5 8(6) . . . . ?
C4 N2 C7 C8 178(4) . . . . ?
C4 N2 C7 N3 -5(6) . . . . ?
C5 N1 C3 C2 -133(4) . . . . ?
C5 N1 C4 Pd1 164(4) . . . . ?
C5 N1 C4 N2 -26(4) . . . . ?
C6 N2 C4 Pd1 -176(3) . . . . ?
C6 N2 C4 N1 12(5) . . . . ?
C6 N2 C7 C8 -5(8) . . . . ?
C6 N2 C7 N3 172(5) . . . . ?
C9 C8 C7 N2 -179(5) . . . . ?
C9 C8 C7 N3 4(8) . . . . ?
C8 C9 C10 C11 1(9) . . . . ?
C8 C7 N3 Pd1 -177(4) . . . . ?
C8 C7 N3 C11 -8(8) . . . . ?
C7 N2 C4 Pd1 1(5) . . . . ?
C7 N2 C4 N1 -171(4) . . . . ?
C7 N2 C6 C5 -169(5) . . . . ?
C7 N3 C11 C10 9(7) . . . . ?
N3 Pd1 N4 C13 8(21) . . . . ?
N3 Pd1 C4 N1 170(4) . . . . ?
N3 Pd1 C4 N2 1(3) . . . . ?
N3 C11 C10 C9 -5(8) . . . . ?
C10 C9 C8 C7 0(10) . . . . ?
C12 O1 C9 C8 171(7) . . . . ?
C12 O1 C9 C10 -12(11) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
5 9 -2 0.0545 4.9789 8.9824 -1.9760 0.4577 -0.0871 0.8568
6 1 -28 0.0293 5.9307 0.9844 -27.9787 -0.1416 0.8835 0.4483
-1 10 1 0.0478 -1.0142 9.9835 1.0150 0.2598 -0.3710 0.9376
1 -10 -1 0.0478 1.0142 -9.9835 -1.0150 -0.2598 0.3710 -0.9376
18 0 4 0.0183 18.0052 -0.0027 4.0275 0.8871 0.4125 -0.1351
-18 0 -4 0.0183 -18.0052 0.0027 -4.0275 -0.8871 -0.4125 0.1351
0 0 -30 0.0271 -0.0709 -0.0132 -29.9893 -0.4769 0.7952 0.4077
1 -1 29 0.0096 1.0700 -0.9857 28.9896 0.4778 -0.7083 -0.4933
1 0 30 0.0073 1.0707 0.0130 29.9909 0.5226 -0.7664 -0.4122

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form

_vrf_PLAT201_mrc139_mo_b2        
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         38 Report
RESPONSE: A number of different samples were examined, all of which showed similar problems, including 
extensive twinning, which were intractable for these crystals. Heavy atoms (Pd, Sb) refined satisfactorally 
anisotropically, but attempted anisotropic refinement of lighter elements led to nonsenical thermal 
parameters and a number of non-positive definites.
;
_vrf_PLAT222_mrc139_mo_b2        
;
PROBLEM: Large Non-Solvent    H    Uiso(max)/Uiso(min) ..       10.0 Ratio 
RESPONSE: Calculated H on a methyl group with larger thermal parameter
;
# end Validation Reply Form
