# Electronic Supplementary Material (ESI) for Chemical Communications.
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#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_rh113

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H30.88 Cl2 N4.50 O1.25 P Pd'
_chemical_formula_weight         646.71

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'
Cl Cl 0.1484 0.1585 '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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   17.6807(7)
_cell_length_b                   21.7456(9)
_cell_length_c                   15.1674(6)
_cell_angle_alpha                90
_cell_angle_beta                 103.3120(10)
_cell_angle_gamma                90
_cell_volume                     5674.8(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    90.0(2)
_cell_measurement_reflns_used    9901
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      30.02

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_F_000             2635
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.858
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_process_details   'SADABS (Bruker, 2012)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      90.0(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41398
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.509
_diffrn_reflns_theta_max         30.118
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8279
_reflns_number_gt                6367
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Olex2 (Dolomanov, 2007)'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0374P)²+2.3098P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8279
_refine_ls_number_parameters     365
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0360
_refine_ls_wR_factor_ref         0.0816
_refine_ls_wR_factor_gt          0.0739
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.19559(2) 0.41941(2) 0.44555(2) 0.00933(5) Uani 1 1 d . . . . .
Cl1 Cl 0.15982(4) 0.33923(3) 0.34811(5) 0.02462(15) Uani 1 1 d D . . . .
Cl2 Cl 0.20928(3) 0.48445(3) 0.32575(4) 0.01578(12) Uani 1 1 d . . . . .
P1 P 0.16881(3) 0.37067(3) 0.56326(4) 0.00993(12) Uani 1 1 d . . . . .
O1 O 0.38284(10) 0.59819(8) 0.55095(13) 0.0174(4) Uani 1 1 d . . . . .
O2 O -0.0258(7) 0.3250(7) 0.3010(9) 0.062(5) Uani 0.203(7) 1 d G . P A -1
H2A H 0.0261 0.3409 0.3151 0.093 Uiso 0.203(7) 1 d DG U P A -1
H2B H -0.0278 0.2986 0.2500 0.093 Uiso 0.203(7) 1 d G U P A -1
N1 N 0.27085(11) 0.60486(9) 0.60064(14) 0.0124(4) Uani 1 1 d . . . . .
N2 N 0.21303(12) 0.56978(9) 0.62862(15) 0.0124(4) Uani 1 1 d . . . . .
N3 N 0.23245(11) 0.48863(8) 0.53779(13) 0.0093(4) Uani 1 1 d . . . . .
N4 N 0.30849(11) 0.51224(9) 0.54645(14) 0.0133(4) Uani 1 1 d . . . . .
N5 N 0.0241(5) 0.2740(3) 0.7683(8) 0.066(4) Uani 0.5 1 d . . P B -1
C1 C 0.32466(13) 0.57318(10) 0.56441(16) 0.0130(5) Uani 1 1 d . . . . .
C2 C 0.19034(13) 0.51520(10) 0.58582(16) 0.0105(4) Uani 1 1 d . . . . .
C3 C 0.36983(14) 0.46743(11) 0.53863(18) 0.0152(5) Uani 1 1 d . . . . .
H3 H 0.3448 0.4259 0.5308 0.018 Uiso 1 1 calc R U . . .
C4 C 0.40264(14) 0.47895(11) 0.45534(18) 0.0175(5) Uani 1 1 d . . . . .
H4A H 0.3605 0.4770 0.4007 0.026 Uiso 1 1 calc R U . . .
H4B H 0.4416 0.4475 0.4520 0.026 Uiso 1 1 calc R U . . .
H4C H 0.4269 0.5197 0.4599 0.026 Uiso 1 1 calc R U . . .
C5 C 0.43141(15) 0.46589(12) 0.62746(19) 0.0207(6) Uani 1 1 d . . . . .
H5A H 0.4572 0.5060 0.6378 0.031 Uiso 1 1 calc R U . . .
H5B H 0.4699 0.4341 0.6241 0.031 Uiso 1 1 calc R U . . .
H5C H 0.4067 0.4566 0.6775 0.031 Uiso 1 1 calc R U . . .
C6 C 0.24419(15) 0.66631(10) 0.56206(17) 0.0149(5) Uani 1 1 d . . . . .
H6 H 0.2885 0.6857 0.5416 0.018 Uiso 1 1 calc R U . . .
C7 C 0.22555(17) 0.70698(12) 0.6356(2) 0.0243(6) Uani 1 1 d . . . . .
H7A H 0.1834 0.6884 0.6587 0.036 Uiso 1 1 calc R U . . .
H7B H 0.2093 0.7477 0.6105 0.036 Uiso 1 1 calc R U . . .
H7C H 0.2719 0.7111 0.6852 0.036 Uiso 1 1 calc R U . . .
C8 C 0.17694(16) 0.66003(13) 0.47943(19) 0.0232(6) Uani 1 1 d . . . . .
H8A H 0.1928 0.6339 0.4342 0.035 Uiso 1 1 calc R U . . .
H8B H 0.1624 0.7008 0.4534 0.035 Uiso 1 1 calc R U . . .
H8C H 0.1324 0.6414 0.4975 0.035 Uiso 1 1 calc R U . . .
C9 C 0.11671(13) 0.48894(10) 0.59906(15) 0.0095(4) Uani 1 1 d . . . . .
C10 C 0.10366(13) 0.42476(10) 0.60090(16) 0.0103(4) Uani 1 1 d . . . . .
C11 C 0.03606(14) 0.40394(11) 0.62405(16) 0.0142(5) Uani 1 1 d . . . . .
H11 H 0.0275 0.3610 0.6280 0.017 Uiso 1 1 calc R U . . .
C12 C -0.01891(14) 0.44521(11) 0.64134(16) 0.0144(5) Uani 1 1 d . . . . .
H12 H -0.0650 0.4302 0.6560 0.017 Uiso 1 1 calc R U . . .
C13 C -0.00685(14) 0.50805(11) 0.63727(16) 0.0139(5) Uani 1 1 d . . . . .
H13 H -0.0450 0.5362 0.6478 0.017 Uiso 1 1 calc R U . . .
C14 C 0.06142(13) 0.52953(10) 0.61774(16) 0.0125(5) Uani 1 1 d . . . . .
H14 H 0.0706 0.5726 0.6171 0.015 Uiso 1 1 calc R U . . .
C15 C 0.11731(14) 0.29826(10) 0.54632(16) 0.0116(5) Uani 1 1 d . . . . .
C16 C 0.14779(14) 0.24514(11) 0.59223(17) 0.0148(5) Uani 1 1 d . . . . .
H16 H 0.1977 0.2460 0.6324 0.018 Uiso 1 1 calc R U . . .
C17 C 0.10490(16) 0.19064(11) 0.57913(19) 0.0198(6) Uani 1 1 d . . . . .
H17 H 0.1262 0.1540 0.6088 0.024 Uiso 1 1 calc R U . . .
C18 C 0.03092(16) 0.19028(11) 0.5224(2) 0.0211(6) Uani 1 1 d . . . . .
H18 H 0.0009 0.1536 0.5154 0.025 Uiso 1 1 calc R U . . .
C19 C 0.00071(15) 0.24296(12) 0.4759(2) 0.0221(6) Uani 1 1 d . . . . .
H19 H -0.0499 0.2423 0.4372 0.027 Uiso 1 1 calc R U . . .
C20 C 0.04432(14) 0.29659(11) 0.48601(18) 0.0169(5) Uani 1 1 d . . . . .
H20 H 0.0247 0.3322 0.4520 0.020 Uiso 1 1 calc R U . . .
C21 C 0.25420(13) 0.35881(10) 0.65302(16) 0.0109(4) Uani 1 1 d . . . . .
C22 C 0.31621(14) 0.32534(11) 0.63431(17) 0.0144(5) Uani 1 1 d . . . . .
H22 H 0.3121 0.3083 0.5757 0.017 Uiso 1 1 calc R U . . .
C23 C 0.38332(14) 0.31699(11) 0.70077(18) 0.0170(5) Uani 1 1 d . . . . .
H23 H 0.4248 0.2933 0.6882 0.020 Uiso 1 1 calc R U . . .
C24 C 0.39041(15) 0.34310(11) 0.78601(18) 0.0192(5) Uani 1 1 d . . . . .
H24 H 0.4373 0.3384 0.8310 0.023 Uiso 1 1 calc R U . . .
C25 C 0.32869(16) 0.37609(12) 0.80518(18) 0.0200(5) Uani 1 1 d . . . . .
H25 H 0.3333 0.3936 0.8636 0.024 Uiso 1 1 calc R U . . .
C26 C 0.26039(15) 0.38350(11) 0.73935(17) 0.0150(5) Uani 1 1 d . . . . .
H26 H 0.2180 0.4053 0.7530 0.018 Uiso 1 1 calc R U . . .
C27 C 0.0159(5) 0.2225(3) 0.7596(14) 0.038(3) Uani 0.5 1 d . . P B -1
C28 C 0.0122(6) 0.1560(2) 0.7541(15) 0.027(2) Uani 0.5 1 d . . P B -1
H28A H -0.0302 0.1438 0.7034 0.041 Uiso 0.5 1 calc R U P B -1
H28B H 0.0028 0.1394 0.8107 0.041 Uiso 0.5 1 calc R U P B -1
H28C H 0.0615 0.1400 0.7445 0.041 Uiso 0.5 1 calc R U P B -1
H2 H 0.2138(16) 0.5724(13) 0.685(2) 0.018(8) Uiso 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 N3 2.0562(19) . ?
Pd1 P1 2.2192(6) . ?
Pd1 Cl1 2.2791(6) . ?
Pd1 Cl2 2.3586(6) . ?
P1 C21 1.804(2) . ?
P1 C15 1.808(2) . ?
P1 C10 1.827(2) . ?
O1 C1 1.222(3) . ?
O2 H2A 0.9586 . ?
O2 H2B 0.9583 . ?
N1 C1 1.387(3) . ?
N1 N2 1.417(3) . ?
N1 C6 1.491(3) . ?
N2 C2 1.368(3) . ?
N2 H2 0.86(3) . ?
N3 C2 1.292(3) . ?
N3 N4 1.417(3) . ?
N4 C1 1.370(3) . ?
N4 C3 1.483(3) . ?
N5 C27 1.131(8) . ?
C2 C9 1.477(3) . ?
C3 C5 1.525(4) . ?
C3 C4 1.527(3) . ?
C3 H3 1.0000 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.518(4) . ?
C6 C8 1.522(4) . ?
C6 H6 1.0000 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C14 1.394(3) . ?
C9 C10 1.416(3) . ?
C10 C11 1.397(3) . ?
C11 C12 1.392(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.387(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.388(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.392(3) . ?
C15 C20 1.400(3) . ?
C16 C17 1.396(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.390(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.386(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.396(3) . ?
C21 C22 1.398(3) . ?
C22 C23 1.381(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.391(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.391(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.388(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.449(8) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?

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
N3 Pd1 P1 83.98(5) . . ?
N3 Pd1 Cl1 176.82(6) . . ?
P1 Pd1 Cl1 94.45(2) . . ?
N3 Pd1 Cl2 90.72(5) . . ?
P1 Pd1 Cl2 170.05(2) . . ?
Cl1 Pd1 Cl2 91.24(2) . . ?
C21 P1 C15 106.82(11) . . ?
C21 P1 C10 109.55(11) . . ?
C15 P1 C10 105.79(10) . . ?
C21 P1 Pd1 112.27(8) . . ?
C15 P1 Pd1 119.71(8) . . ?
C10 P1 Pd1 102.16(8) . . ?
H2A O2 H2B 104.5 . . ?
C1 N1 N2 117.36(18) . . ?
C1 N1 C6 118.26(19) . . ?
N2 N1 C6 114.55(18) . . ?
C2 N2 N1 118.6(2) . . ?
C2 N2 H2 117.9(19) . . ?
N1 N2 H2 114.7(19) . . ?
C2 N3 N4 116.33(19) . . ?
C2 N3 Pd1 125.28(15) . . ?
N4 N3 Pd1 118.27(14) . . ?
C1 N4 N3 121.29(19) . . ?
C1 N4 C3 121.91(19) . . ?
N3 N4 C3 116.76(17) . . ?
O1 C1 N4 122.9(2) . . ?
O1 C1 N1 121.7(2) . . ?
N4 C1 N1 115.4(2) . . ?
N3 C2 N2 120.8(2) . . ?
N3 C2 C9 123.0(2) . . ?
N2 C2 C9 116.3(2) . . ?
N4 C3 C5 109.3(2) . . ?
N4 C3 C4 112.5(2) . . ?
C5 C3 C4 113.9(2) . . ?
N4 C3 H3 106.9 . . ?
C5 C3 H3 106.9 . . ?
C4 C3 H3 106.9 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 C7 109.6(2) . . ?
N1 C6 C8 111.0(2) . . ?
C7 C6 C8 113.4(2) . . ?
N1 C6 H6 107.5 . . ?
C7 C6 H6 107.5 . . ?
C8 C6 H6 107.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C14 C9 C10 119.7(2) . . ?
C14 C9 C2 117.7(2) . . ?
C10 C9 C2 122.4(2) . . ?
C11 C10 C9 118.5(2) . . ?
C11 C10 P1 120.49(17) . . ?
C9 C10 P1 120.74(17) . . ?
C12 C11 C10 120.9(2) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C13 C12 C11 120.4(2) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 119.4(2) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C13 C14 C9 121.0(2) . . ?
C13 C14 H14 119.5 . . ?
C9 C14 H14 119.5 . . ?
C16 C15 C20 119.9(2) . . ?
C16 C15 P1 121.84(19) . . ?
C20 C15 P1 118.28(18) . . ?
C15 C16 C17 119.9(2) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C18 C17 C16 119.7(2) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C19 C18 C17 120.5(2) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 120.0(3) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C15 119.9(2) . . ?
C19 C20 H20 120.0 . . ?
C15 C20 H20 120.0 . . ?
C26 C21 C22 119.6(2) . . ?
C26 C21 P1 121.62(18) . . ?
C22 C21 P1 118.71(18) . . ?
C23 C22 C21 120.2(2) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 120.2(2) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C25 119.8(2) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C26 C25 C24 120.3(2) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C21 119.8(2) . . ?
C25 C26 H26 120.1 . . ?
C21 C26 H26 120.1 . . ?
N5 C27 C28 174.9(13) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

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
C1 N1 N2 C2 -28.4(3) . . . . ?
C6 N1 N2 C2 116.9(2) . . . . ?
C2 N3 N4 C1 -31.4(3) . . . . ?
Pd1 N3 N4 C1 144.99(18) . . . . ?
C2 N3 N4 C3 146.4(2) . . . . ?
Pd1 N3 N4 C3 -37.3(2) . . . . ?
N3 N4 C1 O1 -161.7(2) . . . . ?
C3 N4 C1 O1 20.6(4) . . . . ?
N3 N4 C1 N1 19.3(3) . . . . ?
C3 N4 C1 N1 -158.3(2) . . . . ?
N2 N1 C1 O1 -169.0(2) . . . . ?
C6 N1 C1 O1 46.9(3) . . . . ?
N2 N1 C1 N4 9.9(3) . . . . ?
C6 N1 C1 N4 -134.1(2) . . . . ?
N4 N3 C2 N2 11.8(3) . . . . ?
Pd1 N3 C2 N2 -164.22(16) . . . . ?
N4 N3 C2 C9 -167.3(2) . . . . ?
Pd1 N3 C2 C9 16.7(3) . . . . ?
N1 N2 C2 N3 16.9(3) . . . . ?
N1 N2 C2 C9 -163.9(2) . . . . ?
C1 N4 C3 C5 59.8(3) . . . . ?
N3 N4 C3 C5 -117.9(2) . . . . ?
C1 N4 C3 C4 -67.7(3) . . . . ?
N3 N4 C3 C4 114.6(2) . . . . ?
C1 N1 C6 C7 -148.4(2) . . . . ?
N2 N1 C6 C7 66.6(3) . . . . ?
C1 N1 C6 C8 85.6(3) . . . . ?
N2 N1 C6 C8 -59.4(3) . . . . ?
N3 C2 C9 C14 -153.9(2) . . . . ?
N2 C2 C9 C14 26.9(3) . . . . ?
N3 C2 C9 C10 31.4(4) . . . . ?
N2 C2 C9 C10 -147.7(2) . . . . ?
C14 C9 C10 C11 -1.7(3) . . . . ?
C2 C9 C10 C11 172.8(2) . . . . ?
C14 C9 C10 P1 172.39(18) . . . . ?
C2 C9 C10 P1 -13.1(3) . . . . ?
C21 P1 C10 C11 -105.0(2) . . . . ?
C15 P1 C10 C11 9.8(2) . . . . ?
Pd1 P1 C10 C11 135.80(18) . . . . ?
C21 P1 C10 C9 81.0(2) . . . . ?
C15 P1 C10 C9 -164.22(19) . . . . ?
Pd1 P1 C10 C9 -38.2(2) . . . . ?
C9 C10 C11 C12 2.6(4) . . . . ?
P1 C10 C11 C12 -171.55(19) . . . . ?
C10 C11 C12 C13 -1.0(4) . . . . ?
C11 C12 C13 C14 -1.4(4) . . . . ?
C12 C13 C14 C9 2.3(4) . . . . ?
C10 C9 C14 C13 -0.7(4) . . . . ?
C2 C9 C14 C13 -175.4(2) . . . . ?
C21 P1 C15 C16 -5.4(2) . . . . ?
C10 P1 C15 C16 -122.0(2) . . . . ?
Pd1 P1 C15 C16 123.55(18) . . . . ?
C21 P1 C15 C20 173.73(19) . . . . ?
C10 P1 C15 C20 57.1(2) . . . . ?
Pd1 P1 C15 C20 -57.3(2) . . . . ?
C20 C15 C16 C17 -1.1(4) . . . . ?
P1 C15 C16 C17 178.03(18) . . . . ?
C15 C16 C17 C18 -2.0(4) . . . . ?
C16 C17 C18 C19 2.6(4) . . . . ?
C17 C18 C19 C20 -0.1(4) . . . . ?
C18 C19 C20 C15 -3.0(4) . . . . ?
C16 C15 C20 C19 3.6(4) . . . . ?
P1 C15 C20 C19 -175.54(19) . . . . ?
C15 P1 C21 C26 -107.5(2) . . . . ?
C10 P1 C21 C26 6.7(2) . . . . ?
Pd1 P1 C21 C26 119.42(18) . . . . ?
C15 P1 C21 C22 74.2(2) . . . . ?
C10 P1 C21 C22 -171.66(18) . . . . ?
Pd1 P1 C21 C22 -58.89(19) . . . . ?
C26 C21 C22 C23 -0.3(3) . . . . ?
P1 C21 C22 C23 178.07(18) . . . . ?
C21 C22 C23 C24 -1.6(4) . . . . ?
C22 C23 C24 C25 2.0(4) . . . . ?
C23 C24 C25 C26 -0.6(4) . . . . ?
C24 C25 C26 C21 -1.3(4) . . . . ?
C22 C21 C26 C25 1.7(3) . . . . ?
P1 C21 C26 C25 -176.57(18) . . . . ?

_refine_diff_density_max         0.810
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.111

# start Validation Reply Form
_vrf_PLAT415_rh113               
;
PROBLEM: Short Inter D-H..H-X       H20    ..  H2A     ..       2.09 Ang. 
RESPONSE: ...
H2A is part of a partially occupied (20 percent) water site.  The actual
hydrogen atoms could not be located in a difference map, so they were
modeled using reasonable O-H and H-H distances.  The position of H2A
was chosen as it is ideally placed for H-bonding to Cl1.
;
_shelxl_version_number           2013-3

_database_code_depnum_ccdc_archive 'CCDC 997842'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_vic1299

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H56 Cl2 N8 O2 P2 Pd2'
_chemical_formula_sum            'C52 H56 Cl2 N8 O2 P2 Pd2'
_chemical_formula_weight         1170.69

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   13.5981(12)
_cell_length_b                   17.4517(16)
_cell_length_c                   10.9141(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.2347(11)
_cell_angle_gamma                90.00
_cell_volume                     2548.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3483
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      20.03

_exptl_crystal_description       prism
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1192
_exptl_absorpt_coefficient_mu    0.922
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.7439
_exptl_absorpt_correction_T_max  0.9054
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20224
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.52
_diffrn_reflns_theta_max         26.39
_reflns_number_total             5221
_reflns_number_gt                4095
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'DIRDIF-2008 (Beurskens et al., 2008)'
_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)+(0.0488P)²+3.0128P] 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         5221
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0417
_refine_ls_wR_factor_ref         0.1088
_refine_ls_wR_factor_gt          0.1003
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.000
_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
Pd Pd 0.12720(2) 0.025686(16) 0.05847(3) 0.03116(11) Uani 1 1 d . . .
Cl Cl -0.03635(7) 0.07279(6) 0.07384(11) 0.0452(3) Uani 1 1 d . . .
P P 0.22004(7) 0.12297(6) 0.14606(9) 0.0310(2) Uani 1 1 d . . .
O O 0.2398(2) -0.21507(15) -0.0280(3) 0.0476(7) Uani 1 1 d . . .
N1 N 0.2712(3) -0.10633(18) -0.1300(3) 0.0374(8) Uani 1 1 d . . .
N2 N 0.3149(2) -0.03517(17) -0.1233(3) 0.0349(7) Uani 1 1 d . . .
N3 N 0.2675(2) -0.02099(17) 0.0742(3) 0.0326(7) Uani 1 1 d . . .
N4 N 0.2669(2) -0.10233(17) 0.0793(3) 0.0338(7) Uani 1 1 d . . .
C1 C 0.2557(3) -0.1461(2) -0.0271(4) 0.0361(9) Uani 1 1 d . . .
C2 C 0.3077(3) 0.0037(2) -0.0237(4) 0.0336(8) Uani 1 1 d . . .
C3 C 0.2632(3) -0.1386(2) 0.1996(4) 0.0405(9) Uani 1 1 d . . .
H3 H 0.2786 -0.1940 0.1896 0.049 Uiso 1 1 calc R . .
C4 C 0.1609(4) -0.1357(3) 0.2337(5) 0.0693(16) Uani 1 1 d . . .
H4A H 0.1630 -0.1594 0.3155 0.083 Uiso 1 1 calc R . .
H4B H 0.1135 -0.1635 0.1712 0.083 Uiso 1 1 calc R . .
H4C H 0.1395 -0.0822 0.2367 0.083 Uiso 1 1 calc R . .
C5 C 0.3430(4) -0.1087(3) 0.3027(4) 0.0551(12) Uani 1 1 d . . .
H5A H 0.4078 -0.1095 0.2753 0.066 Uiso 1 1 calc R . .
H5B H 0.3461 -0.1411 0.3766 0.066 Uiso 1 1 calc R . .
H5C H 0.3269 -0.0560 0.3232 0.066 Uiso 1 1 calc R . .
C6 C 0.2617(3) -0.1443(2) -0.2528(4) 0.0457(10) Uani 1 1 d . . .
H6 H 0.2328 -0.1965 -0.2461 0.055 Uiso 1 1 calc R . .
C7 C 0.3608(4) -0.1530(3) -0.2905(5) 0.0586(13) Uani 1 1 d . . .
H7A H 0.4053 -0.1824 -0.2270 0.070 Uiso 1 1 calc R . .
H7B H 0.3897 -0.1022 -0.2991 0.070 Uiso 1 1 calc R . .
H7C H 0.3529 -0.1800 -0.3703 0.070 Uiso 1 1 calc R . .
C8 C 0.1914(4) -0.0995(3) -0.3490(5) 0.0715(16) Uani 1 1 d . . .
H8A H 0.1854 -0.1251 -0.4299 0.086 Uiso 1 1 calc R . .
H8B H 0.2177 -0.0476 -0.3550 0.086 Uiso 1 1 calc R . .
H8C H 0.1256 -0.0967 -0.3245 0.086 Uiso 1 1 calc R . .
C9 C 0.3518(3) 0.0820(2) -0.0139(3) 0.0292(8) Uani 1 1 d . . .
C10 C 0.3211(3) 0.1402(2) 0.0592(3) 0.0290(8) Uani 1 1 d . . .
C11 C 0.3682(3) 0.2113(2) 0.0658(4) 0.0388(9) Uani 1 1 d . . .
H11 H 0.3465 0.2512 0.1141 0.047 Uiso 1 1 calc R . .
C12 C 0.4462(3) 0.2243(2) 0.0027(5) 0.0470(11) Uani 1 1 d . . .
H12 H 0.4783 0.2729 0.0084 0.056 Uiso 1 1 calc R . .
C13 C 0.4774(3) 0.1675(2) -0.0682(4) 0.0453(10) Uani 1 1 d . . .
H13 H 0.5314 0.1766 -0.1108 0.054 Uiso 1 1 calc R . .
C14 C 0.4304(3) 0.0973(2) -0.0777(4) 0.0414(10) Uani 1 1 d . . .
H14 H 0.4517 0.0586 -0.1283 0.050 Uiso 1 1 calc R . .
C15 C 0.2827(3) 0.1053(2) 0.3045(4) 0.0374(9) Uani 1 1 d . . .
C16 C 0.2256(4) 0.0980(3) 0.3979(4) 0.0558(12) Uani 1 1 d . . .
H16 H 0.1550 0.1038 0.3788 0.067 Uiso 1 1 calc R . .
C17 C 0.2715(5) 0.0826(3) 0.5171(5) 0.0651(14) Uani 1 1 d . . .
H17 H 0.2327 0.0788 0.5811 0.078 Uiso 1 1 calc R . .
C18 C 0.3726(5) 0.0725(3) 0.5453(5) 0.0642(14) Uani 1 1 d . . .
H18 H 0.4031 0.0601 0.6281 0.077 Uiso 1 1 calc R . .
C19 C 0.4298(4) 0.0801(3) 0.4563(5) 0.0552(12) Uani 1 1 d . . .
H19 H 0.5004 0.0748 0.4770 0.066 Uiso 1 1 calc R . .
C20 C 0.3847(3) 0.0959(2) 0.3344(4) 0.0434(10) Uani 1 1 d . . .
H20 H 0.4244 0.1001 0.2713 0.052 Uiso 1 1 calc R . .
C21 C 0.1603(3) 0.2159(2) 0.1520(4) 0.0359(9) Uani 1 1 d . . .
C22 C 0.1861(4) 0.2667(3) 0.2504(4) 0.0470(11) Uani 1 1 d . . .
H22 H 0.2372 0.2532 0.3181 0.056 Uiso 1 1 calc R . .
C23 C 0.1381(4) 0.3375(3) 0.2513(5) 0.0562(12) Uani 1 1 d . . .
H23 H 0.1571 0.3727 0.3178 0.067 Uiso 1 1 calc R . .
C24 C 0.0635(4) 0.3550(3) 0.1545(6) 0.0605(14) Uani 1 1 d . . .
H24 H 0.0288 0.4022 0.1557 0.073 Uiso 1 1 calc R . .
C25 C 0.0368(3) 0.3060(3) 0.0549(5) 0.0597(13) Uani 1 1 d . . .
H25 H -0.0140 0.3201 -0.0128 0.072 Uiso 1 1 calc R . .
C26 C 0.0852(3) 0.2357(3) 0.0546(5) 0.0477(11) Uani 1 1 d . . .
H26 H 0.0665 0.2013 -0.0130 0.057 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd N3 2.054(3) . ?
Pd P 2.2273(10) . ?
Pd Cl 2.4048(10) . ?
Pd Cl 2.4354(10) 3 ?
Cl Pd 2.4354(10) 3 ?
P C15 1.813(4) . ?
P C21 1.819(4) . ?
P C10 1.828(4) . ?
O C1 1.224(5) . ?
N1 C1 1.367(5) . ?
N1 N2 1.373(4) . ?
N1 C6 1.479(5) . ?
N2 C2 1.300(5) . ?
N3 C2 1.354(5) . ?
N3 N4 1.421(4) . ?
N4 C1 1.375(5) . ?
N4 C3 1.466(5) . ?
C2 C9 1.489(5) . ?
C3 C4 1.504(6) . ?
C3 C5 1.511(6) . ?
C6 C7 1.486(6) . ?
C6 C8 1.506(7) . ?
C9 C10 1.400(5) . ?
C9 C14 1.401(5) . ?
C10 C11 1.393(5) . ?
C11 C12 1.383(6) . ?
C12 C13 1.370(6) . ?
C13 C14 1.377(6) . ?
C15 C20 1.377(6) . ?
C15 C16 1.393(6) . ?
C16 C17 1.367(7) . ?
C17 C18 1.366(8) . ?
C18 C19 1.355(8) . ?
C19 C20 1.390(6) . ?
C21 C26 1.382(6) . ?
C21 C22 1.389(6) . ?
C22 C23 1.398(6) . ?
C23 C24 1.363(7) . ?
C24 C25 1.380(7) . ?
C25 C26 1.392(6) . ?

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
N3 Pd P 79.58(9) . . ?
N3 Pd Cl 170.69(10) . . ?
P Pd Cl 99.80(4) . . ?
N3 Pd Cl 97.79(9) . 3 ?
P Pd Cl 168.96(4) . 3 ?
Cl Pd Cl 84.53(4) . 3 ?
Pd Cl Pd 95.47(4) . 3 ?
C15 P C21 104.75(18) . . ?
C15 P C10 104.67(18) . . ?
C21 P C10 104.69(17) . . ?
C15 P Pd 114.45(13) . . ?
C21 P Pd 118.17(13) . . ?
C10 P Pd 108.89(12) . . ?
C1 N1 N2 122.9(3) . . ?
C1 N1 C6 121.0(3) . . ?
N2 N1 C6 114.9(3) . . ?
C2 N2 N1 114.9(3) . . ?
C2 N3 N4 110.8(3) . . ?
C2 N3 Pd 107.8(2) . . ?
N4 N3 Pd 112.8(2) . . ?
C1 N4 N3 121.5(3) . . ?
C1 N4 C3 120.1(3) . . ?
N3 N4 C3 117.8(3) . . ?
O C1 N1 123.1(4) . . ?
O C1 N4 123.1(4) . . ?
N1 C1 N4 113.7(3) . . ?
N2 C2 N3 126.5(3) . . ?
N2 C2 C9 116.7(3) . . ?
N3 C2 C9 116.7(3) . . ?
N4 C3 C4 112.8(4) . . ?
N4 C3 C5 112.6(3) . . ?
C4 C3 C5 112.2(4) . . ?
N1 C6 C7 111.0(4) . . ?
N1 C6 C8 110.0(4) . . ?
C7 C6 C8 110.7(4) . . ?
C10 C9 C14 118.4(3) . . ?
C10 C9 C2 123.3(3) . . ?
C14 C9 C2 118.2(3) . . ?
C11 C10 C9 119.7(3) . . ?
C11 C10 P 120.0(3) . . ?
C9 C10 P 120.3(3) . . ?
C12 C11 C10 120.5(4) . . ?
C13 C12 C11 120.3(4) . . ?
C12 C13 C14 120.0(4) . . ?
C13 C14 C9 121.1(4) . . ?
C20 C15 C16 119.0(4) . . ?
C20 C15 P 121.9(3) . . ?
C16 C15 P 119.0(3) . . ?
C17 C16 C15 119.7(5) . . ?
C18 C17 C16 120.8(5) . . ?
C19 C18 C17 120.6(5) . . ?
C18 C19 C20 119.6(5) . . ?
C15 C20 C19 120.3(4) . . ?
C26 C21 C22 119.0(4) . . ?
C26 C21 P 118.0(3) . . ?
C22 C21 P 123.0(3) . . ?
C21 C22 C23 121.1(4) . . ?
C24 C23 C22 118.4(5) . . ?
C23 C24 C25 121.8(4) . . ?
C24 C25 C26 119.3(5) . . ?
C21 C26 C25 120.3(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
N3 Pd Cl Pd -104.9(5) . . . 3 ?
P Pd Cl Pd 169.75(4) . . . 3 ?
Cl Pd Cl Pd 0.0 3 . . 3 ?
N3 Pd P C15 -67.36(17) . . . . ?
Cl Pd P C15 103.21(15) . . . . ?
Cl Pd P C15 -144.5(2) 3 . . . ?
N3 Pd P C21 168.53(18) . . . . ?
Cl Pd P C21 -20.91(16) . . . . ?
Cl Pd P C21 91.4(2) 3 . . . ?
N3 Pd P C10 49.36(16) . . . . ?
Cl Pd P C10 -140.07(13) . . . . ?
Cl Pd P C10 -27.8(2) 3 . . . ?
C1 N1 N2 C2 -24.0(5) . . . . ?
C6 N1 N2 C2 168.5(4) . . . . ?
P Pd N3 C2 -82.3(2) . . . . ?
Cl Pd N3 C2 -169.3(4) . . . . ?
Cl Pd N3 C2 86.8(2) 3 . . . ?
P Pd N3 N4 155.0(2) . . . . ?
Cl Pd N3 N4 68.0(6) . . . . ?
Cl Pd N3 N4 -35.8(2) 3 . . . ?
C2 N3 N4 C1 -32.0(5) . . . . ?
Pd N3 N4 C1 89.0(4) . . . . ?
C2 N3 N4 C3 157.0(3) . . . . ?
Pd N3 N4 C3 -82.0(3) . . . . ?
N2 N1 C1 O -161.9(4) . . . . ?
C6 N1 C1 O 4.8(6) . . . . ?
N2 N1 C1 N4 13.7(5) . . . . ?
C6 N1 C1 N4 -179.6(3) . . . . ?
N3 N4 C1 O -168.6(4) . . . . ?
C3 N4 C1 O 2.1(6) . . . . ?
N3 N4 C1 N1 15.8(5) . . . . ?
C3 N4 C1 N1 -173.5(3) . . . . ?
N1 N2 C2 N3 4.3(6) . . . . ?
N1 N2 C2 C9 -178.6(3) . . . . ?
N4 N3 C2 N2 21.7(5) . . . . ?
Pd N3 C2 N2 -102.2(4) . . . . ?
N4 N3 C2 C9 -155.5(3) . . . . ?
Pd N3 C2 C9 80.6(3) . . . . ?
C1 N4 C3 C4 -94.7(5) . . . . ?
N3 N4 C3 C4 76.3(5) . . . . ?
C1 N4 C3 C5 137.1(4) . . . . ?
N3 N4 C3 C5 -51.9(5) . . . . ?
C1 N1 C6 C7 -109.8(4) . . . . ?
N2 N1 C6 C7 58.0(5) . . . . ?
C1 N1 C6 C8 127.3(4) . . . . ?
N2 N1 C6 C8 -64.9(5) . . . . ?
N2 C2 C9 C10 156.1(4) . . . . ?
N3 C2 C9 C10 -26.4(5) . . . . ?
N2 C2 C9 C14 -26.2(5) . . . . ?
N3 C2 C9 C14 151.3(4) . . . . ?
C14 C9 C10 C11 0.6(6) . . . . ?
C2 C9 C10 C11 178.3(4) . . . . ?
C14 C9 C10 P -179.2(3) . . . . ?
C2 C9 C10 P -1.5(5) . . . . ?
C15 P C10 C11 -79.1(3) . . . . ?
C21 P C10 C11 30.8(4) . . . . ?
Pd P C10 C11 158.1(3) . . . . ?
C15 P C10 C9 100.7(3) . . . . ?
C21 P C10 C9 -149.4(3) . . . . ?
Pd P C10 C9 -22.1(3) . . . . ?
C9 C10 C11 C12 -1.3(6) . . . . ?
P C10 C11 C12 178.6(3) . . . . ?
C10 C11 C12 C13 0.6(7) . . . . ?
C11 C12 C13 C14 0.6(7) . . . . ?
C12 C13 C14 C9 -1.2(7) . . . . ?
C10 C9 C14 C13 0.6(6) . . . . ?
C2 C9 C14 C13 -177.2(4) . . . . ?
C21 P C15 C20 -119.2(4) . . . . ?
C10 P C15 C20 -9.3(4) . . . . ?
Pd P C15 C20 109.8(3) . . . . ?
C21 P C15 C16 63.4(4) . . . . ?
C10 P C15 C16 173.3(3) . . . . ?
Pd P C15 C16 -67.6(4) . . . . ?
C20 C15 C16 C17 0.7(7) . . . . ?
P C15 C16 C17 178.2(4) . . . . ?
C15 C16 C17 C18 -1.4(8) . . . . ?
C16 C17 C18 C19 2.2(8) . . . . ?
C17 C18 C19 C20 -2.1(8) . . . . ?
C16 C15 C20 C19 -0.7(6) . . . . ?
P C15 C20 C19 -178.1(3) . . . . ?
C18 C19 C20 C15 1.4(7) . . . . ?
C15 P C21 C26 -162.7(3) . . . . ?
C10 P C21 C26 87.4(4) . . . . ?
Pd P C21 C26 -33.9(4) . . . . ?
C15 P C21 C22 16.5(4) . . . . ?
C10 P C21 C22 -93.4(4) . . . . ?
Pd P C21 C22 145.3(3) . . . . ?
C26 C21 C22 C23 -0.7(7) . . . . ?
P C21 C22 C23 -179.9(4) . . . . ?
C21 C22 C23 C24 1.5(7) . . . . ?
C22 C23 C24 C25 -2.2(8) . . . . ?
C23 C24 C25 C26 2.0(8) . . . . ?
C22 C21 C26 C25 0.5(7) . . . . ?
P C21 C26 C25 179.7(4) . . . . ?
C24 C25 C26 C21 -1.1(7) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.39
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.131
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.093
_database_code_depnum_ccdc_archive 'CCDC 997843'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_vic1274

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H28 N4 O P'
_chemical_formula_sum            'C26 H28 N4 O P'
_chemical_formula_weight         443.49

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   18.7336(14)
_cell_length_b                   10.7020(8)
_cell_length_c                   11.7743(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.2010(10)
_cell_angle_gamma                90.00
_cell_volume                     2354.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4600
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      22.61

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             940
_exptl_absorpt_coefficient_mu    0.142
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.9264
_exptl_absorpt_correction_T_max  0.9881
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16432
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.09
_diffrn_reflns_theta_max         25.25
_reflns_number_total             4260
_reflns_number_gt                3221
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXD (Schneider & Sheldrick, 2002)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0754P)²+0.6477P] 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         4260
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0428
_refine_ls_wR_factor_ref         0.1390
_refine_ls_wR_factor_gt          0.1186
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.000
_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
P P 0.33917(3) 0.25591(5) 0.15472(4) 0.02654(17) Uani 1 1 d . . .
O O 0.03342(9) 0.10418(18) 0.22812(17) 0.0553(5) Uani 1 1 d . . .
N1 N 0.11350(9) -0.02213(19) 0.14755(17) 0.0396(5) Uani 1 1 d . . .
N2 N 0.17720(9) -0.04016(18) 0.10145(16) 0.0344(5) Uani 1 1 d . . .
N3 N 0.19298(9) 0.18038(17) 0.10012(15) 0.0312(4) Uani 1 1 d . . .
N4 N 0.12919(9) 0.19152(18) 0.14872(16) 0.0367(5) Uani 1 1 d . . .
C1 C 0.08824(12) 0.0922(2) 0.1789(2) 0.0391(6) Uani 1 1 d . . .
C2 C 0.21317(11) 0.0639(2) 0.08134(17) 0.0277(5) Uani 1 1 d . . .
C3 C 0.10736(13) 0.3202(2) 0.1757(2) 0.0468(7) Uani 1 1 d . . .
H3 H 0.0560 0.3175 0.1936 0.056 Uiso 1 1 calc R . .
C4 C 0.15076(17) 0.3664(3) 0.2812(3) 0.0638(8) Uani 1 1 d . . .
H4A H 0.1449 0.3086 0.3444 0.077 Uiso 1 1 calc R . .
H4B H 0.1340 0.4497 0.3015 0.077 Uiso 1 1 calc R . .
H4C H 0.2014 0.3708 0.2659 0.077 Uiso 1 1 calc R . .
C5 C 0.11256(14) 0.4049(2) 0.0738(3) 0.0539(7) Uani 1 1 d . . .
H5A H 0.0800 0.3749 0.0107 0.065 Uiso 1 1 calc R . .
H5B H 0.1618 0.4044 0.0508 0.065 Uiso 1 1 calc R . .
H5C H 0.0992 0.4901 0.0940 0.065 Uiso 1 1 calc R . .
C6 C 0.07317(13) -0.1373(2) 0.1691(2) 0.0466(6) Uani 1 1 d . . .
H6 H 0.0272 -0.1130 0.2013 0.056 Uiso 1 1 calc R . .
C7 C 0.11345(19) -0.2179(4) 0.2523(3) 0.0905(13) Uani 1 1 d . . .
H7A H 0.1240 -0.1716 0.3233 0.109 Uiso 1 1 calc R . .
H7B H 0.1584 -0.2440 0.2216 0.109 Uiso 1 1 calc R . .
H7C H 0.0848 -0.2919 0.2673 0.109 Uiso 1 1 calc R . .
C8 C 0.0556(2) -0.2049(4) 0.0592(3) 0.1052(16) Uani 1 1 d . . .
H8A H 0.0303 -0.1483 0.0045 0.126 Uiso 1 1 calc R . .
H8B H 0.0251 -0.2770 0.0727 0.126 Uiso 1 1 calc R . .
H8C H 0.0999 -0.2337 0.0284 0.126 Uiso 1 1 calc R . .
C9 C 0.28277(10) 0.04456(19) 0.03182(17) 0.0257(5) Uani 1 1 d . . .
C10 C 0.34171(11) 0.12470(19) 0.05350(17) 0.0258(5) Uani 1 1 d . . .
C11 C 0.40437(11) 0.0973(2) 0.00053(18) 0.0299(5) Uani 1 1 d . . .
H11 H 0.4446 0.1507 0.0133 0.036 Uiso 1 1 calc R . .
C12 C 0.40932(12) -0.0051(2) -0.06961(18) 0.0323(5) Uani 1 1 d . . .
H12 H 0.4523 -0.0208 -0.1052 0.039 Uiso 1 1 calc R . .
C13 C 0.35172(12) -0.0844(2) -0.08795(18) 0.0315(5) Uani 1 1 d . . .
H13 H 0.3553 -0.1564 -0.1345 0.038 Uiso 1 1 calc R . .
C14 C 0.28895(11) -0.0591(2) -0.03854(18) 0.0303(5) Uani 1 1 d . . .
H14 H 0.2491 -0.1132 -0.0527 0.036 Uiso 1 1 calc R . .
C15 C 0.31405(10) 0.38724(19) 0.06093(17) 0.0262(5) Uani 1 1 d . . .
C16 C 0.29519(11) 0.3765(2) -0.05474(18) 0.0300(5) Uani 1 1 d . . .
H16 H 0.2972 0.2973 -0.0907 0.036 Uiso 1 1 calc R . .
C17 C 0.27337(12) 0.4808(2) -0.1184(2) 0.0364(5) Uani 1 1 d . . .
H17 H 0.2606 0.4722 -0.1976 0.044 Uiso 1 1 calc R . .
C18 C 0.27002(12) 0.5959(2) -0.0681(2) 0.0377(6) Uani 1 1 d . . .
H18 H 0.2551 0.6667 -0.1123 0.045 Uiso 1 1 calc R . .
C19 C 0.28841(12) 0.6085(2) 0.0475(2) 0.0386(6) Uani 1 1 d . . .
H19 H 0.2862 0.6881 0.0828 0.046 Uiso 1 1 calc R . .
C20 C 0.31004(12) 0.5051(2) 0.11113(19) 0.0348(5) Uani 1 1 d . . .
H20 H 0.3224 0.5142 0.1904 0.042 Uiso 1 1 calc R . .
C21 C 0.43475(11) 0.2881(2) 0.18813(18) 0.0282(5) Uani 1 1 d . . .
C22 C 0.47634(12) 0.3695(2) 0.1286(2) 0.0364(5) Uani 1 1 d . . .
H22 H 0.4561 0.4091 0.0616 0.044 Uiso 1 1 calc R . .
C23 C 0.54657(12) 0.3935(2) 0.1657(2) 0.0408(6) Uani 1 1 d . . .
H23 H 0.5742 0.4490 0.1238 0.049 Uiso 1 1 calc R . .
C24 C 0.57695(12) 0.3374(2) 0.2633(2) 0.0402(6) Uani 1 1 d . . .
H24 H 0.6250 0.3557 0.2896 0.048 Uiso 1 1 calc R . .
C25 C 0.53714(12) 0.2550(2) 0.3220(2) 0.0412(6) Uani 1 1 d . . .
H25 H 0.5580 0.2142 0.3880 0.049 Uiso 1 1 calc R . .
C26 C 0.46666(12) 0.2314(2) 0.28484(19) 0.0337(5) Uani 1 1 d . . .
H26 H 0.4395 0.1751 0.3266 0.040 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P C15 1.828(2) . ?
P C21 1.838(2) . ?
P C10 1.845(2) . ?
O C1 1.222(3) . ?
N1 N2 1.360(2) . ?
N1 C1 1.372(3) . ?
N1 C6 1.477(3) . ?
N2 C2 1.331(3) . ?
N3 C2 1.326(3) . ?
N3 N4 1.368(2) . ?
N4 C1 1.373(3) . ?
N4 C3 1.478(3) . ?
C2 C9 1.481(3) . ?
C3 C5 1.512(4) . ?
C3 C4 1.517(4) . ?
C6 C7 1.472(4) . ?
C6 C8 1.498(4) . ?
C9 C14 1.394(3) . ?
C9 C10 1.407(3) . ?
C10 C11 1.400(3) . ?
C11 C12 1.379(3) . ?
C12 C13 1.378(3) . ?
C13 C14 1.377(3) . ?
C15 C16 1.386(3) . ?
C15 C20 1.397(3) . ?
C16 C17 1.389(3) . ?
C17 C18 1.370(3) . ?
C18 C19 1.386(3) . ?
C19 C20 1.381(3) . ?
C21 C26 1.386(3) . ?
C21 C22 1.392(3) . ?
C22 C23 1.380(3) . ?
C23 C24 1.382(3) . ?
C24 C25 1.374(3) . ?
C25 C26 1.383(3) . ?

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
C15 P C21 100.89(9) . . ?
C15 P C10 102.28(9) . . ?
C21 P C10 102.12(9) . . ?
N2 N1 C1 124.32(18) . . ?
N2 N1 C6 115.12(19) . . ?
C1 N1 C6 120.46(18) . . ?
C2 N2 N1 114.99(18) . . ?
C2 N3 N4 114.85(17) . . ?
N3 N4 C1 124.26(19) . . ?
N3 N4 C3 115.81(18) . . ?
C1 N4 C3 119.80(18) . . ?
O C1 N1 122.7(2) . . ?
O C1 N4 123.1(2) . . ?
N1 C1 N4 114.22(19) . . ?
N3 C2 N2 127.03(19) . . ?
N3 C2 C9 117.82(18) . . ?
N2 C2 C9 115.14(18) . . ?
N4 C3 C5 110.6(2) . . ?
N4 C3 C4 109.9(2) . . ?
C5 C3 C4 113.1(2) . . ?
C7 C6 N1 111.1(2) . . ?
C7 C6 C8 111.2(3) . . ?
N1 C6 C8 109.7(2) . . ?
C14 C9 C10 119.65(19) . . ?
C14 C9 C2 117.30(18) . . ?
C10 C9 C2 123.05(18) . . ?
C11 C10 C9 117.64(19) . . ?
C11 C10 P 120.64(16) . . ?
C9 C10 P 121.62(15) . . ?
C12 C11 C10 121.9(2) . . ?
C13 C12 C11 119.82(19) . . ?
C14 C13 C12 119.7(2) . . ?
C13 C14 C9 121.2(2) . . ?
C16 C15 C20 118.2(2) . . ?
C16 C15 P 124.45(16) . . ?
C20 C15 P 117.26(16) . . ?
C15 C16 C17 120.5(2) . . ?
C18 C17 C16 120.7(2) . . ?
C17 C18 C19 119.8(2) . . ?
C20 C19 C18 119.8(2) . . ?
C19 C20 C15 121.1(2) . . ?
C26 C21 C22 117.6(2) . . ?
C26 C21 P 116.67(16) . . ?
C22 C21 P 125.60(17) . . ?
C23 C22 C21 120.9(2) . . ?
C22 C23 C24 120.5(2) . . ?
C25 C24 C23 119.5(2) . . ?
C24 C25 C26 119.9(2) . . ?
C25 C26 C21 121.6(2) . . ?

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
C1 N1 N2 C2 -4.0(3) . . . . ?
C6 N1 N2 C2 179.5(2) . . . . ?
C2 N3 N4 C1 1.2(3) . . . . ?
C2 N3 N4 C3 177.0(2) . . . . ?
N2 N1 C1 O -174.2(2) . . . . ?
C6 N1 C1 O 2.1(4) . . . . ?
N2 N1 C1 N4 6.8(3) . . . . ?
C6 N1 C1 N4 -176.9(2) . . . . ?
N3 N4 C1 O 175.7(2) . . . . ?
C3 N4 C1 O 0.0(4) . . . . ?
N3 N4 C1 N1 -5.3(3) . . . . ?
C3 N4 C1 N1 179.0(2) . . . . ?
N4 N3 C2 N2 2.2(3) . . . . ?
N4 N3 C2 C9 -178.32(17) . . . . ?
N1 N2 C2 N3 -0.9(3) . . . . ?
N1 N2 C2 C9 179.62(17) . . . . ?
N3 N4 C3 C5 49.9(3) . . . . ?
C1 N4 C3 C5 -134.0(2) . . . . ?
N3 N4 C3 C4 -75.7(3) . . . . ?
C1 N4 C3 C4 100.4(3) . . . . ?
N2 N1 C6 C7 62.3(3) . . . . ?
C1 N1 C6 C7 -114.3(3) . . . . ?
N2 N1 C6 C8 -61.0(3) . . . . ?
C1 N1 C6 C8 122.3(3) . . . . ?
N3 C2 C9 C14 -148.5(2) . . . . ?
N2 C2 C9 C14 31.0(3) . . . . ?
N3 C2 C9 C10 32.0(3) . . . . ?
N2 C2 C9 C10 -148.4(2) . . . . ?
C14 C9 C10 C11 1.3(3) . . . . ?
C2 C9 C10 C11 -179.26(18) . . . . ?
C14 C9 C10 P -175.06(15) . . . . ?
C2 C9 C10 P 4.4(3) . . . . ?
C15 P C10 C11 88.01(18) . . . . ?
C21 P C10 C11 -16.15(19) . . . . ?
C15 P C10 C9 -95.79(18) . . . . ?
C21 P C10 C9 160.06(17) . . . . ?
C9 C10 C11 C12 -0.7(3) . . . . ?
P C10 C11 C12 175.63(16) . . . . ?
C10 C11 C12 C13 -0.8(3) . . . . ?
C11 C12 C13 C14 1.8(3) . . . . ?
C12 C13 C14 C9 -1.2(3) . . . . ?
C10 C9 C14 C13 -0.3(3) . . . . ?
C2 C9 C14 C13 -179.82(19) . . . . ?
C21 P C15 C16 111.22(18) . . . . ?
C10 P C15 C16 6.1(2) . . . . ?
C21 P C15 C20 -72.37(18) . . . . ?
C10 P C15 C20 -177.48(16) . . . . ?
C20 C15 C16 C17 0.4(3) . . . . ?
P C15 C16 C17 176.74(16) . . . . ?
C15 C16 C17 C18 -0.1(3) . . . . ?
C16 C17 C18 C19 -0.2(4) . . . . ?
C17 C18 C19 C20 0.1(4) . . . . ?
C18 C19 C20 C15 0.3(4) . . . . ?
C16 C15 C20 C19 -0.5(3) . . . . ?
P C15 C20 C19 -177.11(17) . . . . ?
C15 P C21 C26 159.92(17) . . . . ?
C10 P C21 C26 -94.84(17) . . . . ?
C15 P C21 C22 -16.2(2) . . . . ?
C10 P C21 C22 89.1(2) . . . . ?
C26 C21 C22 C23 -0.6(3) . . . . ?
P C21 C22 C23 175.43(18) . . . . ?
C21 C22 C23 C24 -0.3(4) . . . . ?
C22 C23 C24 C25 1.5(3) . . . . ?
C23 C24 C25 C26 -1.7(3) . . . . ?
C24 C25 C26 C21 0.8(3) . . . . ?
C22 C21 C26 C25 0.4(3) . . . . ?
P C21 C26 C25 -176.01(18) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.422
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.052
_database_code_depnum_ccdc_archive 'CCDC 997844'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_rh111
_audit_creation_date             2013-06-17
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C26 H28 Cl2 N4 O P Pd, H2 O'
_chemical_formula_sum            'C26 H30 Cl2 N4 O2 P Pd'
_chemical_formula_weight         638.81
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.972(5)
_cell_length_b                   9.771(5)
_cell_length_c                   16.661(9)
_cell_angle_alpha                101.704(14)
_cell_angle_beta                 100.030(14)
_cell_angle_gamma                94.767(13)
_cell_volume                     1397.7(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8678
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      25.49
_cell_measurement_theta_min      2.42
_exptl_absorpt_coefficient_mu    0.943
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0907 before and 0.0579 after correction.
The Ratio of minimum to maximum transmission is 0.7254.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             650
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27787
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.508
_diffrn_reflns_theta_min         1.273
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4202
_reflns_number_total             5055
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    ?
_refine_diff_density_max         1.645
_refine_diff_density_min         -1.124
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         5055
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0490
_refine_ls_restrained_S_all      1.176
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+9.3271P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1136
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O2-H2A = O2-H2B
 0.9584 with sigma of 0.001
 H2A-H2B
 1.515 with sigma of 0.001
3.a Ternary CH refined with riding coordinates:
 C6(H6), C3(H3)
3.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C20(H20), C22(H22), C24(H24), C19(H19), C18(H18), C25(H25),
 C17(H17), C26(H26), C23(H23), C13(H13), C12(H12), C14(H14), C11(H11)
3.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl2 Cl 0.13818(15) -0.08288(13) 0.92313(8) 0.0211(3) Uani 1 1 d . . . . .
Cl1 Cl -0.00404(16) -0.14477(14) 0.71949(9) 0.0265(3) Uani 1 1 d . . . . .
P1 P 0.34178(15) 0.19800(14) 0.90372(9) 0.0177(3) Uani 1 1 d . . . . .
N3 N 0.2443(5) 0.1121(4) 0.7251(3) 0.0182(9) Uani 1 1 d . . . . .
N4 N 0.2907(5) 0.0313(5) 0.6586(3) 0.0215(10) Uani 1 1 d . . . . .
N1 N 0.2381(5) 0.2023(5) 0.5832(3) 0.0255(10) Uani 1 1 d . . . . .
C2 C 0.2242(6) 0.2449(6) 0.7204(3) 0.0221(12) Uani 1 1 d . . . . .
N2 N 0.2289(5) 0.2958(5) 0.6533(3) 0.0244(10) Uani 1 1 d . . . . .
C15 C 0.3683(6) 0.2240(5) 1.0158(3) 0.0187(11) Uani 1 1 d . . . . .
C16 C 0.5133(6) 0.2580(5) 1.0664(3) 0.0207(11) Uani 1 1 d . . . . .
H16 H 0.6006 0.2614 1.0414 0.025 Uiso 1 1 calc R U . . .
C10 C 0.2440(6) 0.3436(5) 0.8770(3) 0.0182(11) Uani 1 1 d . . . . .
C9 C 0.1923(6) 0.3466(5) 0.7930(3) 0.0197(11) Uani 1 1 d . . . . .
C20 C 0.2408(6) 0.2142(5) 1.0535(3) 0.0199(11) Uani 1 1 d . . . . .
H20 H 0.1418 0.1876 1.0197 0.024 Uiso 1 1 calc R U . . .
C21 C 0.5298(6) 0.2188(5) 0.8791(3) 0.0183(11) Uani 1 1 d . . . . .
C22 C 0.5810(6) 0.3351(6) 0.8506(3) 0.0233(12) Uani 1 1 d . . . . .
H22 H 0.5176 0.4069 0.8445 0.028 Uiso 1 1 calc R U . . .
C24 C 0.8168(6) 0.2409(6) 0.8399(4) 0.0262(13) Uani 1 1 d . . . . .
H24 H 0.9149 0.2483 0.8259 0.031 Uiso 1 1 calc R U . . .
C19 C 0.2585(6) 0.2431(5) 1.1392(4) 0.0238(12) Uani 1 1 d . . . . .
H19 H 0.1718 0.2368 1.1644 0.029 Uiso 1 1 calc R U . . .
C18 C 0.4041(6) 0.2816(6) 1.1889(3) 0.0242(12) Uani 1 1 d . . . . .
H18 H 0.4162 0.3044 1.2480 0.029 Uiso 1 1 calc R U . . .
C25 C 0.7675(6) 0.1258(6) 0.8687(3) 0.0227(12) Uani 1 1 d . . . . .
H25 H 0.8323 0.0552 0.8757 0.027 Uiso 1 1 calc R U . . .
C17 C 0.5309(6) 0.2866(6) 1.1520(3) 0.0239(12) Uani 1 1 d . . . . .
H17 H 0.6301 0.3098 1.1860 0.029 Uiso 1 1 calc R U . . .
C26 C 0.6235(6) 0.1137(6) 0.8874(3) 0.0208(11) Uani 1 1 d . . . . .
H26 H 0.5883 0.0333 0.9059 0.025 Uiso 1 1 calc R U . . .
C23 C 0.7247(6) 0.3454(6) 0.8312(4) 0.0272(13) Uani 1 1 d . . . . .
H23 H 0.7601 0.4248 0.8118 0.033 Uiso 1 1 calc R U . . .
C13 C 0.0812(6) 0.5594(5) 0.8382(4) 0.0223(12) Uani 1 1 d . . . . .
H13 H 0.0273 0.6341 0.8249 0.027 Uiso 1 1 calc R U . . .
C12 C 0.1304(6) 0.5542(5) 0.9201(4) 0.0230(12) Uani 1 1 d . . . . .
H12 H 0.1077 0.6239 0.9635 0.028 Uiso 1 1 calc R U . . .
C14 C 0.1102(6) 0.4552(6) 0.7747(3) 0.0218(12) Uani 1 1 d . . . . .
H14 H 0.0738 0.4578 0.7181 0.026 Uiso 1 1 calc R U . . .
C11 C 0.2127(6) 0.4484(5) 0.9399(3) 0.0209(11) Uani 1 1 d . . . . .
H11 H 0.2484 0.4470 0.9968 0.025 Uiso 1 1 calc R U . . .
C1 C 0.2776(6) 0.0688(6) 0.5825(4) 0.0250(12) Uani 1 1 d . . . . .
C6 C 0.2275(7) 0.2584(7) 0.5064(4) 0.0331(14) Uani 1 1 d . . . . .
H6 H 0.2060 0.1775 0.4568 0.040 Uiso 1 1 calc R U . . .
C7 C 0.3780(9) 0.3405(8) 0.5082(5) 0.0503(19) Uani 1 1 d . . . . .
H7A H 0.4010 0.4195 0.5571 0.076 Uiso 1 1 calc R U . . .
H7B H 0.3725 0.3766 0.4572 0.076 Uiso 1 1 calc R U . . .
H7C H 0.4585 0.2788 0.5116 0.076 Uiso 1 1 calc R U . . .
C8 C 0.0978(9) 0.3467(8) 0.5008(4) 0.0481(19) Uani 1 1 d . . . . .
H8A H 0.0043 0.2918 0.5052 0.072 Uiso 1 1 calc R U . . .
H8B H 0.0830 0.3750 0.4470 0.072 Uiso 1 1 calc R U . . .
H8C H 0.1218 0.4309 0.5464 0.072 Uiso 1 1 calc R U . . .
O1 O 0.3034(5) -0.0078(4) 0.5206(2) 0.0312(9) Uani 1 1 d . . . . .
C3 C 0.3865(6) -0.0811(6) 0.6754(3) 0.0226(12) Uani 1 1 d . . . . .
H3 H 0.3932 -0.0836 0.7356 0.027 Uiso 1 1 calc R U . . .
C4 C 0.3141(7) -0.2266(6) 0.6241(4) 0.0293(13) Uani 1 1 d . . . . .
H4A H 0.2096 -0.2443 0.6328 0.044 Uiso 1 1 calc R U . . .
H4B H 0.3739 -0.2985 0.6420 0.044 Uiso 1 1 calc R U . . .
H4C H 0.3123 -0.2305 0.5647 0.044 Uiso 1 1 calc R U . . .
C5 C 0.5474(6) -0.0405(6) 0.6639(4) 0.0279(13) Uani 1 1 d . . . . .
H5A H 0.5466 -0.0441 0.6046 0.042 Uiso 1 1 calc R U . . .
H5B H 0.6144 -0.1064 0.6832 0.042 Uiso 1 1 calc R U . . .
H5C H 0.5848 0.0552 0.6964 0.042 Uiso 1 1 calc R U . . .
Pd1 Pd 0.18808(5) 0.01746(4) 0.81776(3) 0.01898(12) Uani 1 1 d . . . . .
O2 O -0.0804(7) 0.1192(6) 0.6325(4) 0.0701(17) Uani 1 1 d D . . . .
H2A H -0.076(7) 0.043(2) 0.6606(17) 0.105 Uiso 1 1 d D U . . .
H2B H -0.156(4) 0.084(4) 0.5828(15) 0.105 Uiso 1 1 d D U . . .


_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
Cl2 Pd1 2.2678(16) . ?
Cl1 Pd1 2.3822(17) . ?
P1 C15 1.803(5) . ?
P1 C10 1.822(5) . ?
P1 C21 1.809(5) . ?
P1 Pd1 2.2243(17) . ?
N3 N4 1.372(6) . ?
N3 C2 1.341(7) . ?
N3 Pd1 2.065(4) . ?
N4 C1 1.379(7) . ?
N4 C3 1.490(6) . ?
N1 N2 1.350(6) . ?
N1 C1 1.378(7) . ?
N1 C6 1.481(7) . ?
C2 N2 1.318(7) . ?
C2 C9 1.489(7) . ?
C15 C16 1.395(7) . ?
C15 C20 1.403(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.376(8) . ?
C10 C9 1.402(7) . ?
C10 C11 1.393(7) . ?
C9 C14 1.393(7) . ?
C20 H20 0.9500 . ?
C20 C19 1.375(8) . ?
C21 C22 1.392(7) . ?
C21 C26 1.393(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.383(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.379(8) . ?
C24 C23 1.380(8) . ?
C19 H19 0.9500 . ?
C19 C18 1.396(8) . ?
C18 H18 0.9500 . ?
C18 C17 1.386(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.382(7) . ?
C17 H17 0.9500 . ?
C26 H26 0.9500 . ?
C23 H23 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.372(8) . ?
C13 C14 1.388(8) . ?
C12 H12 0.9500 . ?
C12 C11 1.380(7) . ?
C14 H14 0.9500 . ?
C11 H11 0.9500 . ?
C1 O1 1.215(7) . ?
C6 H6 1.0000 . ?
C6 C7 1.505(10) . ?
C6 C8 1.506(9) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C3 H3 1.0000 . ?
C3 C4 1.528(8) . ?
C3 C5 1.520(8) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
O2 H2A 0.9584(11) . ?
O2 H2B 0.9584(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C15 P1 C10 105.9(2) . . ?
C15 P1 C21 106.7(2) . . ?
C15 P1 Pd1 122.20(18) . . ?
C10 P1 Pd1 99.94(18) . . ?
C21 P1 C10 107.5(2) . . ?
C21 P1 Pd1 113.32(18) . . ?
N4 N3 Pd1 118.7(3) . . ?
C2 N3 N4 116.4(4) . . ?
C2 N3 Pd1 124.5(4) . . ?
N3 N4 C1 121.7(4) . . ?
N3 N4 C3 117.8(4) . . ?
C1 N4 C3 119.2(4) . . ?
N2 N1 C1 123.6(5) . . ?
N2 N1 C6 115.7(4) . . ?
C1 N1 C6 120.0(5) . . ?
N3 C2 C9 120.9(5) . . ?
N2 C2 N3 124.3(5) . . ?
N2 C2 C9 114.8(5) . . ?
C2 N2 N1 116.4(5) . . ?
C16 C15 P1 121.3(4) . . ?
C16 C15 C20 119.0(5) . . ?
C20 C15 P1 119.7(4) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.5(5) . . ?
C17 C16 H16 119.7 . . ?
C9 C10 P1 120.2(4) . . ?
C11 C10 P1 120.1(4) . . ?
C11 C10 C9 119.6(5) . . ?
C10 C9 C2 124.7(5) . . ?
C14 C9 C2 116.4(5) . . ?
C14 C9 C10 118.8(5) . . ?
C15 C20 H20 119.8 . . ?
C19 C20 C15 120.3(5) . . ?
C19 C20 H20 119.8 . . ?
C22 C21 P1 121.6(4) . . ?
C22 C21 C26 119.6(5) . . ?
C26 C21 P1 118.8(4) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.7(5) . . ?
C23 C22 H22 120.2 . . ?
C25 C24 H24 119.7 . . ?
C25 C24 C23 120.6(5) . . ?
C23 C24 H24 119.7 . . ?
C20 C19 H19 120.1 . . ?
C20 C19 C18 119.9(5) . . ?
C18 C19 H19 120.1 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 C19 120.1(5) . . ?
C17 C18 H18 120.0 . . ?
C24 C25 H25 120.2 . . ?
C24 C25 C26 119.7(5) . . ?
C26 C25 H25 120.2 . . ?
C16 C17 C18 120.0(5) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C21 C26 H26 119.9 . . ?
C25 C26 C21 120.3(5) . . ?
C25 C26 H26 119.9 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.2(5) . . ?
C24 C23 H23 119.9 . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.8(5) . . ?
C14 C13 H13 120.1 . . ?
C13 C12 H12 119.8 . . ?
C13 C12 C11 120.4(5) . . ?
C11 C12 H12 119.8 . . ?
C9 C14 H14 119.6 . . ?
C13 C14 C9 120.9(5) . . ?
C13 C14 H14 119.6 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.5(5) . . ?
C12 C11 H11 119.7 . . ?
N1 C1 N4 114.4(5) . . ?
O1 C1 N4 122.8(5) . . ?
O1 C1 N1 122.8(5) . . ?
N1 C6 H6 108.7 . . ?
N1 C6 C7 108.9(5) . . ?
N1 C6 C8 109.3(5) . . ?
C7 C6 H6 108.7 . . ?
C7 C6 C8 112.4(6) . . ?
C8 C6 H6 108.7 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N4 C3 H3 107.1 . . ?
N4 C3 C4 112.1(4) . . ?
N4 C3 C5 109.3(4) . . ?
C4 C3 H3 107.1 . . ?
C5 C3 H3 107.1 . . ?
C5 C3 C4 113.9(5) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Cl2 Pd1 Cl1 91.16(6) . . ?
P1 Pd1 Cl2 93.50(6) . . ?
P1 Pd1 Cl1 169.77(5) . . ?
N3 Pd1 Cl2 177.18(13) . . ?
N3 Pd1 Cl1 91.37(13) . . ?
N3 Pd1 P1 84.20(13) . . ?
H2A O2 H2B 104.44(16) . . ?

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
P1 C15 C16 C17 175.7(4) . . . . ?
P1 C15 C20 C19 -175.6(4) . . . . ?
P1 C10 C9 C2 -6.5(7) . . . . ?
P1 C10 C9 C14 176.4(4) . . . . ?
P1 C10 C11 C12 -175.9(4) . . . . ?
P1 C21 C22 C23 -178.9(4) . . . . ?
P1 C21 C26 C25 179.7(4) . . . . ?
N3 N4 C1 N1 9.8(7) . . . . ?
N3 N4 C1 O1 -172.3(5) . . . . ?
N3 N4 C3 C4 122.3(5) . . . . ?
N3 N4 C3 C5 -110.5(5) . . . . ?
N3 C2 N2 N1 7.5(8) . . . . ?
N3 C2 C9 C10 29.8(8) . . . . ?
N3 C2 C9 C14 -153.0(5) . . . . ?
N4 N3 C2 N2 8.1(8) . . . . ?
N4 N3 C2 C9 -172.6(4) . . . . ?
C2 N3 N4 C1 -17.1(7) . . . . ?
C2 N3 N4 C3 149.8(5) . . . . ?
C2 C9 C14 C13 -176.8(5) . . . . ?
N2 N1 C1 N4 7.0(8) . . . . ?
N2 N1 C1 O1 -170.8(5) . . . . ?
N2 N1 C6 C7 77.5(6) . . . . ?
N2 N1 C6 C8 -45.6(7) . . . . ?
N2 C2 C9 C10 -150.8(5) . . . . ?
N2 C2 C9 C14 26.4(7) . . . . ?
C15 P1 C10 C9 -173.5(4) . . . . ?
C15 P1 C10 C11 3.0(5) . . . . ?
C15 P1 C21 C22 -109.4(5) . . . . ?
C15 P1 C21 C26 72.1(5) . . . . ?
C15 C16 C17 C18 0.1(8) . . . . ?
C15 C20 C19 C18 -0.3(7) . . . . ?
C16 C15 C20 C19 2.5(7) . . . . ?
C10 P1 C15 C16 -112.4(4) . . . . ?
C10 P1 C15 C20 65.7(4) . . . . ?
C10 P1 C21 C22 3.8(5) . . . . ?
C10 P1 C21 C26 -174.7(4) . . . . ?
C10 C9 C14 C13 0.6(8) . . . . ?
C9 C2 N2 N1 -171.8(4) . . . . ?
C9 C10 C11 C12 0.5(8) . . . . ?
C20 C15 C16 C17 -2.4(7) . . . . ?
C20 C19 C18 C17 -2.0(8) . . . . ?
C21 P1 C15 C16 1.9(5) . . . . ?
C21 P1 C15 C20 180.0(4) . . . . ?
C21 P1 C10 C9 72.7(5) . . . . ?
C21 P1 C10 C11 -110.8(4) . . . . ?
C21 C22 C23 C24 0.1(9) . . . . ?
C22 C21 C26 C25 1.1(8) . . . . ?
C24 C25 C26 C21 -1.6(8) . . . . ?
C19 C18 C17 C16 2.1(8) . . . . ?
C25 C24 C23 C22 -0.6(9) . . . . ?
C26 C21 C22 C23 -0.4(8) . . . . ?
C23 C24 C25 C26 1.4(9) . . . . ?
C13 C12 C11 C10 -1.5(8) . . . . ?
C12 C13 C14 C9 -1.6(8) . . . . ?
C14 C13 C12 C11 2.0(8) . . . . ?
C11 C10 C9 C2 177.1(5) . . . . ?
C11 C10 C9 C14 -0.1(7) . . . . ?
C1 N4 C3 C4 -70.5(6) . . . . ?
C1 N4 C3 C5 56.7(6) . . . . ?
C1 N1 N2 C2 -15.5(8) . . . . ?
C1 N1 C6 C7 -93.3(6) . . . . ?
C1 N1 C6 C8 143.5(6) . . . . ?
C6 N1 N2 C2 174.0(5) . . . . ?
C6 N1 C1 N4 177.1(5) . . . . ?
C6 N1 C1 O1 -0.8(8) . . . . ?
C3 N4 C1 N1 -156.9(5) . . . . ?
C3 N4 C1 O1 21.0(8) . . . . ?
Pd1 P1 C15 C16 134.5(4) . . . . ?
Pd1 P1 C15 C20 -47.4(5) . . . . ?
Pd1 P1 C10 C9 -45.7(4) . . . . ?
Pd1 P1 C10 C11 130.7(4) . . . . ?
Pd1 P1 C21 C22 113.3(4) . . . . ?
Pd1 P1 C21 C26 -65.2(4) . . . . ?
Pd1 N3 N4 C1 156.3(4) . . . . ?
Pd1 N3 N4 C3 -36.8(6) . . . . ?
Pd1 N3 C2 N2 -164.9(4) . . . . ?
Pd1 N3 C2 C9 14.4(7) . . . . ?

_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.693
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2012-9
_database_code_depnum_ccdc_archive 'CCDC 997845'
