# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_Compound_I
_database_code_depnum_ccdc_archive 'CCDC 1034029'
_audit_update_record             
;
2014-11-13 deposited with the CCDC.
2015-03-02 downloaded from the CCDC.
;

# DATA SQUEEZED TO REMOVE CONTRIBUTION OF DISORDERED SOLVENT 

_vrf_PLAT601                     
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        !
RESPONSE: the data have been squeezed to remove the contribution of 
the disorderd solvent molecules
;
# end Validation Reply Form 


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H38 N6 O6 Pd2'
_chemical_formula_sum            'C38 H38 N6 O6 Pd2'
_chemical_formula_weight         887.54

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_space_group_name_Hall           '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.1633(6)
_cell_length_b                   13.0880(8)
_cell_length_c                   14.6045(7)
_cell_angle_alpha                71.039(4)
_cell_angle_beta                 66.529(4)
_cell_angle_gamma                87.850(5)
_cell_volume                     2005.52(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    17155
_cell_measurement_theta_min      1.84
_cell_measurement_theta_max      27.93

_exptl_crystal_description       wedge
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.233
_exptl_crystal_size_min          0.070
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_meas      ?
_exptl_crystal_F_000             896
_exptl_absorpt_coefficient_mu    0.947
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.7098
_exptl_absorpt_correction_T_max  0.9394
_exptl_absorpt_process_details   'X-RED32 (Stoe & Cie, 2002)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(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  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean 6.67
_diffrn_reflns_number            19968
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_av_sigmaI/netI    0.1112
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.84
_diffrn_reflns_theta_max         26.00
_reflns_number_total             7866
_reflns_number_gt                4046
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_cell_refinement       X-AREA
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  
'WinGX (Farrugia, 2012) and PLATON (Spek, 2009)'

_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 > 2σ(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)+(0.0449P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7866
_refine_ls_number_parameters     472
_refine_ls_number_restraints     82
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_gt           0.0488
_refine_ls_wR_factor_ref         0.1042
_refine_ls_wR_factor_gt          0.0927
_refine_ls_goodness_of_fit_ref   0.805
_refine_ls_restrained_S_all      0.846
_refine_ls_shift/su_max          0.003
_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
C1 C 0.6757(7) 0.9471(6) 0.1162(6) 0.072(2) Uani 1 1 d . . .
H1 H 0.6175 0.9955 0.1195 0.087 Uiso 1 1 calc R . .
C2 C 0.7827(8) 0.9771(7) 0.1152(6) 0.090(3) Uani 1 1 d . . .
H2 H 0.7979 1.0450 0.1179 0.108 Uiso 1 1 calc R . .
C3 C 0.8671(7) 0.9042(9) 0.1102(7) 0.096(3) Uani 1 1 d . . .
H3 H 0.9393 0.9219 0.1122 0.115 Uiso 1 1 calc R . .
C4 C 0.8472(6) 0.8067(7) 0.1024(6) 0.076(2) Uani 1 1 d . . .
H4 H 0.9064 0.7591 0.0968 0.091 Uiso 1 1 calc R . .
C5 C 0.7394(5) 0.7785(6) 0.1029(5) 0.0555(17) Uani 1 1 d . . .
C6 C 0.7024(6) 0.6824(5) 0.0899(5) 0.0561(16) Uani 1 1 d . . .
C7 C 0.7780(6) 0.6029(6) 0.0710(6) 0.073(2) Uani 1 1 d . . .
H7 H 0.8551 0.6090 0.0685 0.088 Uiso 1 1 calc R . .
C8 C 0.7391(8) 0.5151(7) 0.0558(6) 0.083(2) Uani 1 1 d . . .
H8 H 0.7901 0.4619 0.0429 0.100 Uiso 1 1 calc R . .
C9 C 0.6251(8) 0.5057(6) 0.0598(6) 0.085(2) Uani 1 1 d . . .
H9 H 0.5995 0.4461 0.0491 0.102 Uiso 1 1 calc R . .
C10 C 0.5472(6) 0.5843(6) 0.0796(6) 0.073(2) Uani 1 1 d . . .
H10 H 0.4698 0.5765 0.0832 0.087 Uiso 1 1 calc R . .
C11 C 0.5855(6) 0.6745(5) 0.0941(5) 0.0540(17) Uani 1 1 d . . .
C12 C 0.5002(6) 0.5040(6) 0.3489(5) 0.069(2) Uani 1 1 d . . .
H12 H 0.4332 0.4922 0.3366 0.083 Uiso 1 1 calc R . .
C13 C 0.5790(8) 0.4255(6) 0.3514(6) 0.081(2) Uani 1 1 d . . .
H13 H 0.5638 0.3604 0.3436 0.098 Uiso 1 1 calc R . .
C14 C 0.6784(8) 0.4446(9) 0.3652(7) 0.098(3) Uani 1 1 d . . .
H14 H 0.7327 0.3928 0.3660 0.117 Uiso 1 1 calc R . .
C15 C 0.7000(7) 0.5406(8) 0.3782(6) 0.087(3) Uani 1 1 d . . .
H15 H 0.7694 0.5545 0.3862 0.105 Uiso 1 1 calc R . .
C16 C 0.6165(6) 0.6163(6) 0.3792(5) 0.0625(18) Uani 1 1 d . . .
C17 C 0.6201(6) 0.7183(6) 0.3968(6) 0.0651(19) Uani 1 1 d . . .
C18 C 0.7069(7) 0.7515(9) 0.4205(7) 0.096(3) Uani 1 1 d . . .
H18 H 0.7697 0.7093 0.4225 0.116 Uiso 1 1 calc R . .
C19 C 0.7028(8) 0.8477(10) 0.4417(8) 0.115(3) Uani 1 1 d . . .
H19 H 0.7629 0.8703 0.4572 0.138 Uiso 1 1 calc R . .
C20 C 0.6109(9) 0.9085(8) 0.4397(7) 0.104(3) Uani 1 1 d . . .
H20 H 0.6077 0.9731 0.4540 0.125 Uiso 1 1 calc R . .
C21 C 0.5213(7) 0.8748(7) 0.4164(6) 0.081(2) Uani 1 1 d . . .
H21 H 0.4579 0.9168 0.4163 0.098 Uiso 1 1 calc R . .
C22 C 0.5242(6) 0.7804(6) 0.3937(5) 0.0611(18) Uani 1 1 d . . .
C23 C 0.2173(7) 0.8452(7) 0.4456(6) 0.080(2) Uani 1 1 d . . .
C24 C 0.3270(6) 0.9277(5) 0.2612(6) 0.0586(17) Uani 1 1 d . . .
C25 C 0.2676(7) 1.0345(6) 0.2602(6) 0.083(2) Uani 1 1 d DU . .
C26 C 0.1586(8) 1.0221(7) 0.3596(6) 0.087(3) Uani 1 1 d . . .
C27 C 0.3804(11) 1.1125(9) 0.2529(11) 0.168(5) Uani 1 1 d DU . .
H27A H 0.3990 1.0762 0.3136 0.201 Uiso 1 1 calc R . .
H27B H 0.4512 1.1149 0.1900 0.201 Uiso 1 1 calc R . .
C28 C 0.3612(17) 1.2219(11) 0.2497(15) 0.271(8) Uani 1 1 d DU . .
H28A H 0.4278 1.2545 0.2536 0.406 Uiso 1 1 calc R . .
H28B H 0.2881 1.2220 0.3086 0.406 Uiso 1 1 calc R . .
H28C H 0.3546 1.2626 0.1846 0.406 Uiso 1 1 calc R . .
C29 C 0.2326(9) 1.0742(8) 0.1680(7) 0.108(3) Uani 1 1 d DU . .
H29A H 0.1972 1.1419 0.1680 0.130 Uiso 1 1 calc R . .
H29B H 0.3049 1.0897 0.1029 0.130 Uiso 1 1 calc R . .
C30 C 0.1476(10) 0.9983(9) 0.1680(8) 0.125(3) Uani 1 1 d U . .
H30A H 0.1292 1.0296 0.1072 0.188 Uiso 1 1 calc R . .
H30B H 0.0749 0.9834 0.2315 0.188 Uiso 1 1 calc R . .
H30C H 0.1828 0.9318 0.1654 0.188 Uiso 1 1 calc R . .
C31 C 0.2963(7) 0.7392(6) 0.0742(6) 0.0665(19) Uani 1 1 d . . .
C32 C 0.2574(6) 0.6485(6) 0.2550(6) 0.0600(17) Uani 1 1 d . . .
C33 C 0.1386(6) 0.5904(6) 0.2761(6) 0.077(2) Uani 1 1 d DU . .
C34 C 0.1048(7) 0.6259(7) 0.1853(7) 0.082(2) Uani 1 1 d . . .
C35 C 0.1367(11) 0.4676(9) 0.3211(10) 0.147(4) Uani 1 1 d DU . .
H35A H 0.1575 0.4489 0.3817 0.176 Uiso 1 1 calc R . .
H35B H 0.0562 0.4333 0.3449 0.176 Uiso 1 1 calc R . .
C36 C 0.2221(13) 0.4276(12) 0.2405(12) 0.205(6) Uani 1 1 d DU . .
H36A H 0.2802 0.3913 0.2652 0.308 Uiso 1 1 calc R . .
H36B H 0.2627 0.4877 0.1763 0.308 Uiso 1 1 calc R . .
H36C H 0.1798 0.3777 0.2270 0.308 Uiso 1 1 calc R . .
C37 C 0.0402(7) 0.6135(9) 0.3723(7) 0.116(3) Uani 1 1 d DU . .
H37A H -0.0361 0.5749 0.3901 0.139 Uiso 1 1 calc R . .
H37B H 0.0608 0.5852 0.4330 0.139 Uiso 1 1 calc R . .
C38 C 0.0248(9) 0.7332(9) 0.3525(10) 0.147(4) Uani 1 1 d DU . .
H38A H -0.0358 0.7423 0.4152 0.220 Uiso 1 1 calc R . .
H38B H 0.0005 0.7611 0.2947 0.220 Uiso 1 1 calc R . .
H38C H 0.0998 0.7721 0.3349 0.220 Uiso 1 1 calc R . .
N1 N 0.6529(4) 0.8495(4) 0.1125(4) 0.0551(14) Uani 1 1 d . . .
N2 N 0.5178(5) 0.5961(5) 0.3636(4) 0.0578(14) Uani 1 1 d . . .
N3 N 0.3073(4) 0.8469(5) 0.3523(4) 0.0591(14) Uani 1 1 d . . .
N4 N 0.1454(6) 0.9321(6) 0.4446(5) 0.096(2) Uani 1 1 d . . .
H4A H 0.0871 0.9280 0.5039 0.116 Uiso 1 1 calc R . .
N5 N 0.3291(4) 0.7155(4) 0.1578(5) 0.0578(14) Uani 1 1 d . . .
N6 N 0.1857(6) 0.6939(5) 0.0921(5) 0.0744(17) Uani 1 1 d . . .
H6 H 0.1664 0.7106 0.0388 0.089 Uiso 1 1 calc R . .
O1 O 0.3996(4) 0.9252(4) 0.1738(3) 0.0625(12) Uani 1 1 d . . .
O2 O 0.1950(5) 0.7731(5) 0.5288(4) 0.1011(19) Uani 1 1 d U . .
O3 O 0.0869(5) 1.0881(5) 0.3674(4) 0.115(2) Uani 1 1 d U . .
O4 O 0.2842(4) 0.6288(4) 0.3320(4) 0.0686(13) Uani 1 1 d . . .
O5 O 0.0090(5) 0.5952(6) 0.1908(5) 0.128(2) Uani 1 1 d U . .
O6 O 0.3617(5) 0.7983(5) -0.0141(5) 0.0880(15) Uani 1 1 d U . .
Pd1 Pd 0.49118(4) 0.79059(4) 0.13129(4) 0.05246(17) Uani 1 1 d . . .
Pd2 Pd 0.40857(4) 0.71648(4) 0.35942(4) 0.05552(18) Uani 1 1 d . . .


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

C1 N1 1.340(8) . ?
C1 C2 1.367(10) . ?
C2 C3 1.372(11) . ?
C3 C4 1.356(11) . ?
C4 C5 1.373(9) . ?
C5 N1 1.372(7) . ?
C5 C6 1.444(9) . ?
C6 C7 1.384(9) . ?
C6 C11 1.405(8) . ?
C7 C8 1.371(10) . ?
C8 C9 1.375(11) . ?
C9 C10 1.393(9) . ?
C10 C11 1.391(9) . ?
C12 N2 1.330(8) . ?
C12 C13 1.380(9) . ?
C13 C14 1.347(11) . ?
C14 C15 1.379(12) . ?
C15 C16 1.391(9) . ?
C16 N2 1.358(8) . ?
C16 C17 1.445(10) . ?
C17 C18 1.359(10) . ?
C17 C22 1.403(9) . ?
C18 C19 1.386(12) . ?
C19 C20 1.352(12) . ?
C20 C21 1.389(11) . ?
C21 C22 1.376(10) . ?
C23 O2 1.205(8) . ?
C23 N3 1.360(8) . ?
C23 N4 1.408(8) . ?
C24 O1 1.240(7) . ?
C24 N3 1.340(8) . ?
C24 C25 1.547(9) . ?
C25 C26 1.490(10) . ?
C25 C29 1.500(10) . ?
C25 C27 1.689(12) . ?
C26 O3 1.203(7) . ?
C26 N4 1.365(9) . ?
C27 C28 1.431(9) . ?
C29 C30 1.461(12) . ?
C31 O6 1.215(8) . ?
C31 N5 1.371(9) . ?
C31 N6 1.382(9) . ?
C32 O4 1.239(7) . ?
C32 N5 1.345(8) . ?
C32 C33 1.528(9) . ?
C33 C34 1.471(11) . ?
C33 C35 1.523(11) . ?
C33 C37 1.552(10) . ?
C34 O5 1.212(8) . ?
C34 N6 1.351(10) . ?
C35 C36 1.457(9) . ?
C37 C38 1.517(11) . ?
C11 Pd1 1.958(6) . ?
C22 Pd2 1.962(7) . ?
N1 Pd1 2.022(5) . ?
N2 Pd2 2.024(5) . ?
N3 Pd2 2.067(5) . ?
N5 Pd1 2.071(5) . ?
O1 Pd1 2.179(4) . ?
O4 Pd2 2.162(5) . ?
Pd1 Pd2 2.8909(7) . ?

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

N1 C1 C2 121.5(7) . . ?
C1 C2 C3 118.0(8) . . ?
C4 C3 C2 121.2(8) . . ?
C3 C4 C5 119.7(7) . . ?
N1 C5 C4 119.1(6) . . ?
N1 C5 C6 112.2(5) . . ?
C4 C5 C6 128.7(6) . . ?
C7 C6 C11 120.8(6) . . ?
C7 C6 C5 122.7(6) . . ?
C11 C6 C5 116.5(6) . . ?
C8 C7 C6 120.1(7) . . ?
C7 C8 C9 120.1(7) . . ?
C8 C9 C10 120.7(7) . . ?
C11 C10 C9 119.9(7) . . ?
C10 C11 C6 118.4(6) . . ?
C10 C11 Pd1 127.7(5) . . ?
C6 C11 Pd1 113.7(5) . . ?
N2 C12 C13 121.6(7) . . ?
C14 C13 C12 119.0(8) . . ?
C13 C14 C15 120.4(8) . . ?
C14 C15 C16 119.1(8) . . ?
N2 C16 C15 119.5(7) . . ?
N2 C16 C17 113.2(6) . . ?
C15 C16 C17 127.3(7) . . ?
C18 C17 C22 120.8(7) . . ?
C18 C17 C16 123.0(7) . . ?
C22 C17 C16 116.1(6) . . ?
C17 C18 C19 120.6(8) . . ?
C20 C19 C18 119.6(9) . . ?
C19 C20 C21 120.1(9) . . ?
C22 C21 C20 121.3(7) . . ?
C21 C22 C17 117.5(7) . . ?
C21 C22 Pd2 128.6(6) . . ?
C17 C22 Pd2 113.9(5) . . ?
O2 C23 N3 123.7(6) . . ?
O2 C23 N4 118.2(7) . . ?
N3 C23 N4 118.0(7) . . ?
O1 C24 N3 122.7(6) . . ?
O1 C24 C25 115.7(6) . . ?
N3 C24 C25 121.4(6) . . ?
C26 C25 C29 108.7(6) . . ?
C26 C25 C24 112.8(7) . . ?
C29 C25 C24 110.1(6) . . ?
C26 C25 C27 110.0(7) . . ?
C29 C25 C27 115.3(8) . . ?
C24 C25 C27 99.9(6) . . ?
O3 C26 N4 120.6(7) . . ?
O3 C26 C25 123.2(7) . . ?
N4 C26 C25 116.1(6) . . ?
C28 C27 C25 117.9(12) . . ?
C30 C29 C25 114.5(8) . . ?
O6 C31 N5 121.8(7) . . ?
O6 C31 N6 119.8(7) . . ?
N5 C31 N6 118.4(7) . . ?
O4 C32 N5 122.3(6) . . ?
O4 C32 C33 116.1(7) . . ?
N5 C32 C33 121.5(6) . . ?
C34 C33 C35 113.3(8) . . ?
C34 C33 C32 113.8(7) . . ?
C35 C33 C32 111.2(7) . . ?
C34 C33 C37 109.7(7) . . ?
C35 C33 C37 101.2(8) . . ?
C32 C33 C37 106.6(6) . . ?
O5 C34 N6 119.3(8) . . ?
O5 C34 C33 122.7(8) . . ?
N6 C34 C33 118.0(7) . . ?
C36 C35 C33 110.2(11) . . ?
C38 C37 C33 113.5(8) . . ?
C1 N1 C5 120.4(6) . . ?
C1 N1 Pd1 124.4(5) . . ?
C5 N1 Pd1 115.1(4) . . ?
C12 N2 C16 120.3(6) . . ?
C12 N2 Pd2 124.4(5) . . ?
C16 N2 Pd2 115.3(5) . . ?
C24 N3 C23 121.6(6) . . ?
C24 N3 Pd2 122.4(4) . . ?
C23 N3 Pd2 116.0(5) . . ?
C26 N4 C23 126.9(6) . . ?
C32 N5 C31 121.6(6) . . ?
C32 N5 Pd1 120.5(5) . . ?
C31 N5 Pd1 117.9(5) . . ?
C34 N6 C31 126.2(7) . . ?
C24 O1 Pd1 129.7(4) . . ?
C32 O4 Pd2 131.1(5) . . ?
C11 Pd1 N1 81.2(3) . . ?
C11 Pd1 N5 94.6(3) . . ?
N1 Pd1 N5 174.4(2) . . ?
C11 Pd1 O1 175.0(2) . . ?
N1 Pd1 O1 93.91(19) . . ?
N5 Pd1 O1 90.25(18) . . ?
C11 Pd1 Pd2 102.33(18) . . ?
N1 Pd1 Pd2 90.95(14) . . ?
N5 Pd1 Pd2 86.40(17) . . ?
O1 Pd1 Pd2 76.79(12) . . ?
C22 Pd2 N2 81.3(3) . . ?
C22 Pd2 N3 95.1(3) . . ?
N2 Pd2 N3 176.0(2) . . ?
C22 Pd2 O4 173.7(2) . . ?
N2 Pd2 O4 93.4(2) . . ?
N3 Pd2 O4 90.27(19) . . ?
C22 Pd2 Pd1 108.22(19) . . ?
N2 Pd2 Pd1 94.15(14) . . ?
N3 Pd2 Pd1 85.24(15) . . ?
O4 Pd2 Pd1 75.51(13) . . ?

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
N1 C1 C2 C3 0.1(12) . . . . ?
C1 C2 C3 C4 2.4(13) . . . . ?
C2 C3 C4 C5 -2.1(13) . . . . ?
C3 C4 C5 N1 -0.8(11) . . . . ?
C3 C4 C5 C6 176.4(7) . . . . ?
N1 C5 C6 C7 175.2(6) . . . . ?
C4 C5 C6 C7 -2.1(11) . . . . ?
N1 C5 C6 C11 -2.8(8) . . . . ?
C4 C5 C6 C11 179.9(7) . . . . ?
C11 C6 C7 C8 0.1(11) . . . . ?
C5 C6 C7 C8 -177.8(7) . . . . ?
C6 C7 C8 C9 -0.2(12) . . . . ?
C7 C8 C9 C10 -0.3(13) . . . . ?
C8 C9 C10 C11 1.0(12) . . . . ?
C9 C10 C11 C6 -1.1(10) . . . . ?
C9 C10 C11 Pd1 -175.9(5) . . . . ?
C7 C6 C11 C10 0.6(10) . . . . ?
C5 C6 C11 C10 178.6(6) . . . . ?
C7 C6 C11 Pd1 176.1(5) . . . . ?
C5 C6 C11 Pd1 -5.9(7) . . . . ?
N2 C12 C13 C14 -2.5(11) . . . . ?
C12 C13 C14 C15 0.9(13) . . . . ?
C13 C14 C15 C16 1.4(13) . . . . ?
C14 C15 C16 N2 -2.4(11) . . . . ?
C14 C15 C16 C17 176.8(8) . . . . ?
N2 C16 C17 C18 175.9(7) . . . . ?
C15 C16 C17 C18 -3.4(12) . . . . ?
N2 C16 C17 C22 -0.9(9) . . . . ?
C15 C16 C17 C22 179.9(7) . . . . ?
C22 C17 C18 C19 -0.2(13) . . . . ?
C16 C17 C18 C19 -176.8(8) . . . . ?
C17 C18 C19 C20 0.6(15) . . . . ?
C18 C19 C20 C21 -0.1(16) . . . . ?
C19 C20 C21 C22 -0.9(14) . . . . ?
C20 C21 C22 C17 1.2(12) . . . . ?
C20 C21 C22 Pd2 179.7(6) . . . . ?
C18 C17 C22 C21 -0.7(11) . . . . ?
C16 C17 C22 C21 176.1(7) . . . . ?
C18 C17 C22 Pd2 -179.4(6) . . . . ?
C16 C17 C22 Pd2 -2.6(8) . . . . ?
O1 C24 C25 C26 163.9(7) . . . . ?
N3 C24 C25 C26 -20.8(10) . . . . ?
O1 C24 C25 C29 42.3(9) . . . . ?
N3 C24 C25 C29 -142.4(7) . . . . ?
O1 C24 C25 C27 -79.3(8) . . . . ?
N3 C24 C25 C27 95.9(8) . . . . ?
C29 C25 C26 O3 -43.2(12) . . . . ?
C24 C25 C26 O3 -165.6(8) . . . . ?
C27 C25 C26 O3 83.8(11) . . . . ?
C29 C25 C26 N4 138.9(8) . . . . ?
C24 C25 C26 N4 16.6(11) . . . . ?
C27 C25 C26 N4 -94.0(10) . . . . ?
C26 C25 C27 C28 -61.4(15) . . . . ?
C29 C25 C27 C28 61.9(15) . . . . ?
C24 C25 C27 C28 179.8(13) . . . . ?
C26 C25 C29 C30 -64.4(9) . . . . ?
C24 C25 C29 C30 59.6(9) . . . . ?
C27 C25 C29 C30 171.6(8) . . . . ?
O4 C32 C33 C34 173.5(6) . . . . ?
N5 C32 C33 C34 -7.6(9) . . . . ?
O4 C32 C33 C35 -57.1(9) . . . . ?
N5 C32 C33 C35 121.9(8) . . . . ?
O4 C32 C33 C37 52.4(8) . . . . ?
N5 C32 C33 C37 -128.7(7) . . . . ?
C35 C33 C34 O5 57.9(12) . . . . ?
C32 C33 C34 O5 -173.7(8) . . . . ?
C37 C33 C34 O5 -54.4(11) . . . . ?
C35 C33 C34 N6 -120.8(9) . . . . ?
C32 C33 C34 N6 7.5(10) . . . . ?
C37 C33 C34 N6 126.9(8) . . . . ?
C34 C33 C35 C36 60.8(12) . . . . ?
C32 C33 C35 C36 -68.8(12) . . . . ?
C37 C33 C35 C36 178.2(10) . . . . ?
C34 C33 C37 C38 -62.4(10) . . . . ?
C35 C33 C37 C38 177.6(9) . . . . ?
C32 C33 C37 C38 61.2(10) . . . . ?
C2 C1 N1 C5 -2.9(10) . . . . ?
C2 C1 N1 Pd1 172.3(6) . . . . ?
C4 C5 N1 C1 3.3(9) . . . . ?
C6 C5 N1 C1 -174.4(6) . . . . ?
C4 C5 N1 Pd1 -172.4(5) . . . . ?
C6 C5 N1 Pd1 10.0(7) . . . . ?
C13 C12 N2 C16 1.6(10) . . . . ?
C13 C12 N2 Pd2 179.1(5) . . . . ?
C15 C16 N2 C12 0.9(9) . . . . ?
C17 C16 N2 C12 -178.4(6) . . . . ?
C15 C16 N2 Pd2 -176.9(5) . . . . ?
C17 C16 N2 Pd2 3.8(7) . . . . ?
O1 C24 N3 C23 -172.0(6) . . . . ?
C25 C24 N3 C23 13.1(10) . . . . ?
O1 C24 N3 Pd2 6.8(9) . . . . ?
C25 C24 N3 Pd2 -168.1(5) . . . . ?
O2 C23 N3 C24 178.5(8) . . . . ?
N4 C23 N3 C24 -0.9(11) . . . . ?
O2 C23 N3 Pd2 -0.3(11) . . . . ?
N4 C23 N3 Pd2 -179.7(6) . . . . ?
O3 C26 N4 C23 175.7(8) . . . . ?
C25 C26 N4 C23 -6.4(14) . . . . ?
O2 C23 N4 C26 177.9(9) . . . . ?
N3 C23 N4 C26 -2.7(13) . . . . ?
O4 C32 N5 C31 -177.8(6) . . . . ?
C33 C32 N5 C31 3.4(9) . . . . ?
O4 C32 N5 Pd1 0.1(9) . . . . ?
C33 C32 N5 Pd1 -178.8(5) . . . . ?
O6 C31 N5 C32 -178.7(6) . . . . ?
N6 C31 N5 C32 1.1(9) . . . . ?
O6 C31 N5 Pd1 3.3(9) . . . . ?
N6 C31 N5 Pd1 -176.8(5) . . . . ?
O5 C34 N6 C31 177.3(8) . . . . ?
C33 C34 N6 C31 -3.9(12) . . . . ?
O6 C31 N6 C34 179.0(7) . . . . ?
N5 C31 N6 C34 -0.9(11) . . . . ?
N3 C24 O1 Pd1 11.9(10) . . . . ?
C25 C24 O1 Pd1 -172.9(4) . . . . ?
N5 C32 O4 Pd2 20.2(9) . . . . ?
C33 C32 O4 Pd2 -160.9(4) . . . . ?
C10 C11 Pd1 N1 -176.4(7) . . . . ?
C6 C11 Pd1 N1 8.6(5) . . . . ?
C10 C11 Pd1 N5 7.3(6) . . . . ?
C6 C11 Pd1 N5 -167.7(5) . . . . ?
C10 C11 Pd1 Pd2 94.6(6) . . . . ?
C6 C11 Pd1 Pd2 -80.4(5) . . . . ?
C1 N1 Pd1 C11 174.0(6) . . . . ?
C5 N1 Pd1 C11 -10.6(4) . . . . ?
C1 N1 Pd1 O1 -6.9(5) . . . . ?
C5 N1 Pd1 O1 168.6(4) . . . . ?
C1 N1 Pd1 Pd2 -83.7(5) . . . . ?
C5 N1 Pd1 Pd2 91.8(4) . . . . ?
C32 N5 Pd1 C11 90.8(5) . . . . ?
C31 N5 Pd1 C11 -91.3(5) . . . . ?
C32 N5 Pd1 O1 -88.1(5) . . . . ?
C31 N5 Pd1 O1 89.8(5) . . . . ?
C32 N5 Pd1 Pd2 -11.3(5) . . . . ?
C31 N5 Pd1 Pd2 166.6(5) . . . . ?
C24 O1 Pd1 N1 -107.0(6) . . . . ?
C24 O1 Pd1 N5 69.3(6) . . . . ?
C24 O1 Pd1 Pd2 -16.9(5) . . . . ?
C21 C22 Pd2 N2 -175.0(7) . . . . ?
C17 C22 Pd2 N2 3.5(5) . . . . ?
C21 C22 Pd2 N3 6.8(7) . . . . ?
C17 C22 Pd2 N3 -174.7(5) . . . . ?
C21 C22 Pd2 Pd1 93.4(7) . . . . ?
C17 C22 Pd2 Pd1 -88.0(5) . . . . ?
C12 N2 Pd2 C22 178.2(6) . . . . ?
C16 N2 Pd2 C22 -4.1(5) . . . . ?
C12 N2 Pd2 O4 1.7(5) . . . . ?
C16 N2 Pd2 O4 179.4(4) . . . . ?
C12 N2 Pd2 Pd1 -74.0(5) . . . . ?
C16 N2 Pd2 Pd1 103.7(4) . . . . ?
C24 N3 Pd2 C22 93.7(5) . . . . ?
C23 N3 Pd2 C22 -87.5(6) . . . . ?
C24 N3 Pd2 O4 -89.7(5) . . . . ?
C23 N3 Pd2 O4 89.1(5) . . . . ?
C24 N3 Pd2 Pd1 -14.2(5) . . . . ?
C23 N3 Pd2 Pd1 164.6(5) . . . . ?
C32 O4 Pd2 N2 -115.0(5) . . . . ?
C32 O4 Pd2 N3 63.4(6) . . . . ?
C32 O4 Pd2 Pd1 -21.6(5) . . . . ?
C11 Pd1 Pd2 C22 93.0(3) . . . . ?
N1 Pd1 Pd2 C22 11.8(3) . . . . ?
N5 Pd1 Pd2 C22 -173.1(3) . . . . ?
O1 Pd1 Pd2 C22 -82.0(2) . . . . ?
C11 Pd1 Pd2 N2 10.8(3) . . . . ?
N1 Pd1 Pd2 N2 -70.4(2) . . . . ?
N5 Pd1 Pd2 N2 104.7(2) . . . . ?
O1 Pd1 Pd2 N2 -164.2(2) . . . . ?
C11 Pd1 Pd2 N3 -173.2(3) . . . . ?
N1 Pd1 Pd2 N3 105.6(2) . . . . ?
N5 Pd1 Pd2 N3 -79.3(2) . . . . ?
O1 Pd1 Pd2 N3 11.81(19) . . . . ?
C11 Pd1 Pd2 O4 -81.7(2) . . . . ?
N1 Pd1 Pd2 O4 -162.88(19) . . . . ?
N5 Pd1 Pd2 O4 12.22(18) . . . . ?
O1 Pd1 Pd2 O4 103.32(17) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.838
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.083
####################################################################### 
# 
# 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_Compound_III
_database_code_depnum_ccdc_archive 'CCDC 1034030'
_audit_update_record             
;
2014-11-13 deposited with the CCDC.
2015-03-02 downloaded from the CCDC.
;

# DATA SQUEEZED TO REMOVE CONTRIBUTION OF DISORDERED SOLVENT 

_vrf_PLAT602_I                   
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        !
RESPONSE: the data have been squeezed to remove the contribution of 
the disorderd solvent molecules
;
# end Validation Reply Form

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H30 N6 O6 Pd'
_chemical_formula_sum            'C26 H30 N6 O6 Pd'
_chemical_formula_weight         628.96

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'
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                   11.5460(2)
_cell_length_b                   22.1844(6)
_cell_length_c                   13.2450(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.2996(13)
_cell_angle_gamma                90.00
_cell_volume                     3348.00(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    39005
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1288
_exptl_absorpt_coefficient_mu    0.596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_process_details   'SADABS '

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(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  'Nonius KappaCCD'
_diffrn_measurement_method       'ω and φ'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            7680
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0488
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.12
_diffrn_reflns_theta_max         27.54
_reflns_number_total             7680
_reflns_number_gt                6331
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0363P)²+8.8306P] 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         7680
_refine_ls_number_parameters     356
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0482
_refine_ls_wR_factor_ref         0.1170
_refine_ls_wR_factor_gt          0.1129
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_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 0.15594(2) 0.102364(11) 0.890763(19) 0.01733(8) Uani 1 1 d . . .
C1 C 0.3479(3) 0.04983(19) 1.0462(3) 0.0334(9) Uani 1 1 d . . .
H1 H 0.3788 0.0896 1.0531 0.040 Uiso 1 1 calc R . .
C2 C 0.4060(4) 0.0045(2) 1.1043(4) 0.0404(11) Uani 1 1 d . . .
H2 H 0.4749 0.0131 1.1517 0.049 Uiso 1 1 calc R . .
C3 C 0.3640(4) -0.0533(2) 1.0933(3) 0.0364(10) Uani 1 1 d . . .
H3 H 0.4050 -0.0854 1.1310 0.044 Uiso 1 1 calc R . .
C4 C 0.2614(3) -0.06422(18) 1.0270(3) 0.0309(9) Uani 1 1 d . . .
H4A H 0.2303 -0.1039 1.0191 0.037 Uiso 1 1 calc R . .
C5 C 0.2039(3) -0.01675(16) 0.9716(3) 0.0219(7) Uani 1 1 d . . .
C6 C 0.0910(3) -0.02207(15) 0.9022(3) 0.0208(7) Uani 1 1 d . . .
C7 C 0.0247(4) -0.07447(17) 0.8902(3) 0.0288(8) Uani 1 1 d . . .
H7 H 0.0512 -0.1099 0.9272 0.035 Uiso 1 1 calc R . .
C8 C -0.0807(4) -0.07435(19) 0.8233(3) 0.0341(9) Uani 1 1 d . . .
H8 H -0.1277 -0.1097 0.8147 0.041 Uiso 1 1 calc R . .
C9 C -0.1170(3) -0.02297(19) 0.7695(3) 0.0337(9) Uani 1 1 d . . .
H9 H -0.1882 -0.0226 0.7222 0.040 Uiso 1 1 calc R . .
C10 C -0.0473(3) 0.02888(17) 0.7855(3) 0.0264(8) Uani 1 1 d . . .
H10 H -0.0726 0.0647 0.7492 0.032 Uiso 1 1 calc R . .
N1 N 0.2492(2) 0.03995(13) 0.9803(2) 0.0209(6) Uani 1 1 d . . .
N2 N 0.0538(2) 0.02924(13) 0.8506(2) 0.0197(6) Uani 1 1 d . . .
C11 C 0.3701(3) 0.18164(16) 0.9069(3) 0.0220(7) Uani 1 1 d . . .
C12 C 0.4410(3) 0.23879(17) 0.9389(3) 0.0273(8) Uani 1 1 d . . .
C13 C 0.3912(3) 0.27839(17) 1.0153(3) 0.0269(8) Uani 1 1 d . . .
C14 C 0.2271(3) 0.20842(16) 1.0124(3) 0.0225(7) Uani 1 1 d . . .
C15 C 0.5668(3) 0.2196(2) 0.9892(3) 0.0351(10) Uani 1 1 d . . .
H15A H 0.6051 0.1987 0.9374 0.042 Uiso 1 1 calc R . .
H15B H 0.6131 0.2564 1.0104 0.042 Uiso 1 1 calc R . .
C16 C 0.5702(4) 0.1782(2) 1.0825(3) 0.0411(11) Uani 1 1 d . . .
H16A H 0.6515 0.1739 1.1172 0.062 Uiso 1 1 calc R . .
H16B H 0.5389 0.1385 1.0601 0.062 Uiso 1 1 calc R . .
H16C H 0.5225 0.1958 1.1299 0.062 Uiso 1 1 calc R . .
C17 C 0.4476(4) 0.2769(2) 0.8421(3) 0.0394(10) Uani 1 1 d . . .
H17A H 0.5105 0.3073 0.8591 0.047 Uiso 1 1 calc R . .
H17B H 0.4703 0.2502 0.7888 0.047 Uiso 1 1 calc R . .
C18 C 0.3359(4) 0.3091(2) 0.7982(4) 0.0439(11) Uani 1 1 d . . .
H18A H 0.3494 0.3336 0.7397 0.066 Uiso 1 1 calc R . .
H18B H 0.3113 0.3351 0.8506 0.066 Uiso 1 1 calc R . .
H18C H 0.2743 0.2794 0.7756 0.066 Uiso 1 1 calc R . .
N3 N 0.2650(2) 0.17220(12) 0.9411(2) 0.0177(6) Uani 1 1 d . . .
N4 N 0.2906(3) 0.25948(14) 1.0466(2) 0.0261(7) Uani 1 1 d . . .
H4 H 0.2634 0.2817 1.0926 0.031 Uiso 1 1 calc R . .
O1 O 0.4079(2) 0.14460(12) 0.8522(2) 0.0270(6) Uani 1 1 d . . .
O2 O 0.1373(2) 0.19616(12) 1.0474(2) 0.0294(6) Uani 1 1 d . . .
O3 O 0.4397(2) 0.32460(13) 1.0495(2) 0.0375(7) Uani 1 1 d . . .
C19 C -0.0543(3) 0.17748(16) 0.8365(3) 0.0233(7) Uani 1 1 d . . .
C20 C -0.1314(3) 0.22899(18) 0.7864(3) 0.0346(10) Uani 1 1 d . . .
C21 C -0.0864(3) 0.25804(18) 0.6971(3) 0.0316(9) Uani 1 1 d . . .
C22 C 0.0859(3) 0.19100(16) 0.7238(3) 0.0221(7) Uani 1 1 d . . .
C23 C -0.2566(4) 0.2031(2) 0.7481(4) 0.0539(16) Uani 1 1 d . . .
H23A H -0.2868 0.1852 0.8072 0.065 Uiso 1 1 calc R . .
H23B H -0.3091 0.2369 0.7223 0.065 Uiso 1 1 calc R . .
C24 C -0.2629(5) 0.1568(3) 0.6663(6) 0.076(2) Uani 1 1 d . . .
H24A H -0.3451 0.1461 0.6424 0.115 Uiso 1 1 calc R . .
H24B H -0.2195 0.1208 0.6935 0.115 Uiso 1 1 calc R . .
H24C H -0.2282 0.1729 0.6091 0.115 Uiso 1 1 calc R . .
C25 C -0.1378(5) 0.2773(2) 0.8677(4) 0.0603(16) Uani 1 1 d . . .
H25A H -0.2001 0.3064 0.8408 0.072 Uiso 1 1 calc R . .
H25B H -0.1609 0.2578 0.9287 0.072 Uiso 1 1 calc R . .
C26 C -0.0247(6) 0.3116(2) 0.9005(4) 0.0721(19) Uani 1 1 d . . .
H26A H -0.0339 0.3387 0.9570 0.108 Uiso 1 1 calc R . .
H26B H -0.0059 0.3351 0.8427 0.108 Uiso 1 1 calc R . .
H26C H 0.0390 0.2830 0.9230 0.108 Uiso 1 1 calc R . .
N5 N 0.0493(2) 0.16263(13) 0.8041(2) 0.0195(6) Uani 1 1 d . . .
N6 N 0.0176(3) 0.23700(15) 0.6742(2) 0.0285(7) Uani 1 1 d . . .
H6 H 0.0440 0.2544 0.6228 0.034 Uiso 1 1 calc R . .
O4 O -0.0872(2) 0.14918(12) 0.9056(2) 0.0292(6) Uani 1 1 d . . .
O5 O 0.1779(2) 0.17725(12) 0.6935(2) 0.0268(6) Uani 1 1 d . . .
O6 O -0.1393(3) 0.29860(15) 0.6473(3) 0.0493(9) 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


C1 N1 1.336(5) . ?
C1 C2 1.374(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.370(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.377(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(5) . ?
C4 H4A 0.9500 . ?
C5 N1 1.360(4) . ?
C5 C6 1.474(5) . ?
C6 N2 1.361(4) . ?
C6 C7 1.387(5) . ?
C7 C8 1.385(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.373(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.400(5) . ?
C9 H9 0.9500 . ?
C10 N2 1.334(4) . ?
C10 H10 0.9500 . ?
C11 O1 1.222(4) . ?
C11 N3 1.378(4) . ?
C11 C12 1.531(5) . ?
C12 C13 1.522(5) . ?
C12 C17 1.547(6) . ?
C12 C15 1.556(6) . ?
C13 O3 1.220(4) . ?
C13 N4 1.362(4) . ?
C14 O2 1.233(4) . ?
C14 N3 1.364(4) . ?
C14 N4 1.385(4) . ?
C15 C16 1.536(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.505(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
N4 H4 0.8800 . ?
C19 O4 1.221(4) . ?
C19 N5 1.375(4) . ?
C19 C20 1.532(5) . ?
C20 C21 1.510(5) . ?
C20 C25 1.530(7) . ?
C20 C23 1.561(7) . ?
C21 O6 1.220(5) . ?
C21 N6 1.368(5) . ?
C22 O5 1.233(4) . ?
C22 N5 1.360(4) . ?
C22 N6 1.388(4) . ?
C23 C24 1.487(9) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.512(9) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
N6 H6 0.8800 . ?
Pd1 N1 2.018(3) . ?
Pd1 N2 2.026(3) . ?
Pd1 N3 2.039(3) . ?
Pd1 N5 2.041(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


N1 C1 C2 122.2(4) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C3 C2 C1 119.5(4) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C2 C3 C4 119.0(4) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C3 C4 C5 119.5(4) . . ?
C3 C4 H4A 120.3 . . ?
C5 C4 H4A 120.3 . . ?
N1 C5 C4 120.8(3) . . ?
N1 C5 C6 114.6(3) . . ?
C4 C5 C6 124.6(3) . . ?
N2 C6 C7 121.3(3) . . ?
N2 C6 C5 115.0(3) . . ?
C7 C6 C5 123.7(3) . . ?
C8 C7 C6 118.9(4) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C9 C8 C7 119.8(4) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 118.9(4) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
N2 C10 C9 121.6(4) . . ?
N2 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C1 N1 C5 118.9(3) . . ?
C1 N1 Pd1 126.1(3) . . ?
C5 N1 Pd1 115.0(2) . . ?
C10 N2 C6 119.5(3) . . ?
C10 N2 Pd1 125.9(2) . . ?
C6 N2 Pd1 114.5(2) . . ?
O1 C11 N3 120.7(3) . . ?
O1 C11 C12 119.6(3) . . ?
N3 C11 C12 119.7(3) . . ?
C13 C12 C11 114.8(3) . . ?
C13 C12 C17 108.0(3) . . ?
C11 C12 C17 108.6(3) . . ?
C13 C12 C15 107.4(3) . . ?
C11 C12 C15 108.2(3) . . ?
C17 C12 C15 109.7(3) . . ?
O3 C13 N4 120.6(3) . . ?
O3 C13 C12 122.2(3) . . ?
N4 C13 C12 117.2(3) . . ?
O2 C14 N3 120.9(3) . . ?
O2 C14 N4 119.3(3) . . ?
N3 C14 N4 119.8(3) . . ?
C16 C15 C12 114.1(3) . . ?
C16 C15 H15A 108.7 . . ?
C12 C15 H15A 108.7 . . ?
C16 C15 H15B 108.7 . . ?
C12 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C12 115.2(3) . . ?
C18 C17 H17A 108.5 . . ?
C12 C17 H17A 108.5 . . ?
C18 C17 H17B 108.5 . . ?
C12 C17 H17B 108.5 . . ?
H17A C17 H17B 107.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 N3 C11 122.4(3) . . ?
C14 N3 Pd1 115.1(2) . . ?
C11 N3 Pd1 122.5(2) . . ?
C13 N4 C14 125.8(3) . . ?
C13 N4 H4 117.1 . . ?
C14 N4 H4 117.1 . . ?
O4 C19 N5 120.2(3) . . ?
O4 C19 C20 118.6(3) . . ?
N5 C19 C20 121.2(3) . . ?
C21 C20 C25 108.3(4) . . ?
C21 C20 C19 114.1(3) . . ?
C25 C20 C19 108.0(4) . . ?
C21 C20 C23 108.7(4) . . ?
C25 C20 C23 109.8(4) . . ?
C19 C20 C23 108.0(3) . . ?
O6 C21 N6 120.8(3) . . ?
O6 C21 C20 122.2(3) . . ?
N6 C21 C20 116.9(3) . . ?
O5 C22 N5 122.1(3) . . ?
O5 C22 N6 118.8(3) . . ?
N5 C22 N6 119.1(3) . . ?
C24 C23 C20 115.1(4) . . ?
C24 C23 H23A 108.5 . . ?
C20 C23 H23A 108.5 . . ?
C24 C23 H23B 108.5 . . ?
C20 C23 H23B 108.5 . . ?
H23A C23 H23B 107.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C20 114.6(4) . . ?
C26 C25 H25A 108.6 . . ?
C20 C25 H25A 108.6 . . ?
C26 C25 H25B 108.6 . . ?
C20 C25 H25B 108.6 . . ?
H25A C25 H25B 107.6 . . ?
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 . . ?
C22 N5 C19 121.9(3) . . ?
C22 N5 Pd1 120.5(2) . . ?
C19 N5 Pd1 117.2(2) . . ?
C21 N6 C22 126.7(3) . . ?
C21 N6 H6 116.6 . . ?
C22 N6 H6 116.6 . . ?
N1 Pd1 N2 80.67(12) . . ?
N1 Pd1 N3 94.96(12) . . ?
N2 Pd1 N3 175.45(11) . . ?
N1 Pd1 N5 175.21(11) . . ?
N2 Pd1 N5 95.97(12) . . ?
N3 Pd1 N5 88.32(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 1.6(7) . . . . ?
C1 C2 C3 C4 -2.5(7) . . . . ?
C2 C3 C4 C5 1.0(6) . . . . ?
C3 C4 C5 N1 1.6(6) . . . . ?
C3 C4 C5 C6 -176.9(4) . . . . ?
N1 C5 C6 N2 5.4(4) . . . . ?
C4 C5 C6 N2 -176.1(3) . . . . ?
N1 C5 C6 C7 -173.5(3) . . . . ?
C4 C5 C6 C7 5.0(6) . . . . ?
N2 C6 C7 C8 0.7(5) . . . . ?
C5 C6 C7 C8 179.5(3) . . . . ?
C6 C7 C8 C9 0.8(6) . . . . ?
C7 C8 C9 C10 -1.5(6) . . . . ?
C8 C9 C10 N2 0.9(6) . . . . ?
C2 C1 N1 C5 1.0(6) . . . . ?
C2 C1 N1 Pd1 -179.9(3) . . . . ?
C4 C5 N1 C1 -2.6(5) . . . . ?
C6 C5 N1 C1 176.1(3) . . . . ?
C4 C5 N1 Pd1 178.2(3) . . . . ?
C6 C5 N1 Pd1 -3.1(4) . . . . ?
N2 Pd1 N1 C1 -178.7(3) . . . . ?
N3 Pd1 N1 C1 0.0(3) . . . . ?
N2 Pd1 N1 C5 0.4(2) . . . . ?
N3 Pd1 N1 C5 179.2(2) . . . . ?
C9 C10 N2 C6 0.6(5) . . . . ?
C9 C10 N2 Pd1 -174.2(3) . . . . ?
C7 C6 N2 C10 -1.4(5) . . . . ?
C5 C6 N2 C10 179.7(3) . . . . ?
C7 C6 N2 Pd1 174.0(3) . . . . ?
C5 C6 N2 Pd1 -4.9(4) . . . . ?
N1 Pd1 N2 C10 177.6(3) . . . . ?
N5 Pd1 N2 C10 1.0(3) . . . . ?
N1 Pd1 N2 C6 2.6(2) . . . . ?
N5 Pd1 N2 C6 -174.0(2) . . . . ?
O1 C11 C12 C13 -174.2(3) . . . . ?
N3 C11 C12 C13 5.1(5) . . . . ?
O1 C11 C12 C17 64.8(4) . . . . ?
N3 C11 C12 C17 -116.0(4) . . . . ?
O1 C11 C12 C15 -54.2(4) . . . . ?
N3 C11 C12 C15 125.0(3) . . . . ?
C11 C12 C13 O3 178.2(4) . . . . ?
C17 C12 C13 O3 -60.4(5) . . . . ?
C15 C12 C13 O3 57.8(5) . . . . ?
C11 C12 C13 N4 -0.2(5) . . . . ?
C17 C12 C13 N4 121.1(4) . . . . ?
C15 C12 C13 N4 -120.6(4) . . . . ?
C13 C12 C15 C16 66.4(4) . . . . ?
C11 C12 C15 C16 -58.1(4) . . . . ?
C17 C12 C15 C16 -176.5(3) . . . . ?
C13 C12 C17 C18 -51.1(5) . . . . ?
C11 C12 C17 C18 73.9(4) . . . . ?
C15 C12 C17 C18 -167.9(4) . . . . ?
O2 C14 N3 C11 -174.3(3) . . . . ?
N4 C14 N3 C11 5.3(5) . . . . ?
O2 C14 N3 Pd1 4.8(5) . . . . ?
N4 C14 N3 Pd1 -175.7(3) . . . . ?
O1 C11 N3 C14 171.4(3) . . . . ?
C12 C11 N3 C14 -7.8(5) . . . . ?
O1 C11 N3 Pd1 -7.5(5) . . . . ?
C12 C11 N3 Pd1 173.2(2) . . . . ?
N1 Pd1 N3 C14 -100.3(3) . . . . ?
N5 Pd1 N3 C14 76.2(2) . . . . ?
N1 Pd1 N3 C11 78.8(3) . . . . ?
N5 Pd1 N3 C11 -104.8(3) . . . . ?
O3 C13 N4 C14 179.1(4) . . . . ?
C12 C13 N4 C14 -2.4(6) . . . . ?
O2 C14 N4 C13 179.7(4) . . . . ?
N3 C14 N4 C13 0.1(6) . . . . ?
O4 C19 C20 C21 -176.0(4) . . . . ?
N5 C19 C20 C21 3.3(6) . . . . ?
O4 C19 C20 C25 63.6(5) . . . . ?
N5 C19 C20 C25 -117.2(4) . . . . ?
O4 C19 C20 C23 -55.1(5) . . . . ?
N5 C19 C20 C23 124.2(4) . . . . ?
C25 C20 C21 O6 -61.8(6) . . . . ?
C19 C20 C21 O6 178.0(4) . . . . ?
C23 C20 C21 O6 57.4(6) . . . . ?
C25 C20 C21 N6 118.0(4) . . . . ?
C19 C20 C21 N6 -2.3(6) . . . . ?
C23 C20 C21 N6 -122.8(4) . . . . ?
C21 C20 C23 C24 60.0(5) . . . . ?
C25 C20 C23 C24 178.3(4) . . . . ?
C19 C20 C23 C24 -64.2(5) . . . . ?
C21 C20 C25 C26 -53.7(5) . . . . ?
C19 C20 C25 C26 70.3(5) . . . . ?
C23 C20 C25 C26 -172.2(4) . . . . ?
O5 C22 N5 C19 -178.9(4) . . . . ?
N6 C22 N5 C19 1.2(5) . . . . ?
O5 C22 N5 Pd1 7.7(5) . . . . ?
N6 C22 N5 Pd1 -172.1(3) . . . . ?
O4 C19 N5 C22 176.5(4) . . . . ?
C20 C19 N5 C22 -2.8(6) . . . . ?
O4 C19 N5 Pd1 -10.0(5) . . . . ?
C20 C19 N5 Pd1 170.7(3) . . . . ?
N2 Pd1 N5 C22 -114.4(3) . . . . ?
N3 Pd1 N5 C22 67.2(3) . . . . ?
N2 Pd1 N5 C19 72.0(3) . . . . ?
N3 Pd1 N5 C19 -106.4(3) . . . . ?
O6 C21 N6 C22 -179.3(4) . . . . ?
C20 C21 N6 C22 0.9(6) . . . . ?
O5 C22 N6 C21 179.9(4) . . . . ?
N5 C22 N6 C21 -0.2(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N4 H4 O5 0.88 2.00 2.876(4) 170 4_566
N6 H6 O2 0.88 1.92 2.771(4) 161 4_565

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.54
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.550
_refine_diff_density_min         -1.032
_refine_diff_density_rms         0.101
####################################################################### 
# 
# 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_Compound_IV
_database_code_depnum_ccdc_archive 'CCDC 1034031'
_audit_update_record             
;
2014-11-13 deposited with the CCDC.
2015-03-02 downloaded from the CCDC.
;

# DATA SQUEEZED TO REMOVE CONTRIBUTION OF DISORDERED SOLVENT 

_vrf_PLAT602_I                   
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        !
RESPONSE: the data have been squeezed to remove the contribution of 
the disorderd solvent molecules
;
# end Validation Reply Form

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H30 N6 O6 Pt'
_chemical_formula_sum            'C26 H30 N6 O6 Pt'
_chemical_formula_weight         717.65

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'
Pt Pt -1.7033 8.3905 '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                   11.5076(3)
_cell_length_b                   22.3550(7)
_cell_length_c                   13.2889(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.2282(17)
_cell_angle_gamma                90.00
_cell_volume                     3374.36(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    57589
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1416
_exptl_absorpt_coefficient_mu    4.200
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.228
_exptl_absorpt_correction_T_max  0.487
_exptl_absorpt_process_details   'SADABS '

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(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  'Nonius KappaCCD'
_diffrn_measurement_method       'ω and φ'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            7710
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.11
_diffrn_reflns_theta_max         27.52
_reflns_number_total             7710
_reflns_number_gt                6428
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0390P)²+5.2364P] 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         7710
_refine_ls_number_parameters     356
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.0866
_refine_ls_wR_factor_gt          0.0834
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_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
Pt1 Pt 0.154506(12) 0.102548(6) 0.896641(11) 0.02025(6) Uani 1 1 d . . .
C1 C 0.3495(4) 0.0500(2) 1.0474(4) 0.0375(11) Uani 1 1 d . . .
H1 H 0.3785 0.0898 1.0567 0.045 Uiso 1 1 calc R . .
C2 C 0.4108(4) 0.0047(2) 1.1019(4) 0.0430(12) Uani 1 1 d . . .
H2 H 0.4809 0.0131 1.1480 0.052 Uiso 1 1 calc R . .
C3 C 0.3691(4) -0.0535(2) 1.0887(4) 0.0426(12) Uani 1 1 d . . .
H3 H 0.4114 -0.0856 1.1243 0.051 Uiso 1 1 calc R . .
C4 C 0.2662(4) -0.0639(2) 1.0239(4) 0.0347(11) Uani 1 1 d . . .
H4A H 0.2356 -0.1033 1.0149 0.042 Uiso 1 1 calc R . .
C5 C 0.2069(4) -0.01660(18) 0.9716(3) 0.0271(9) Uani 1 1 d . . .
C6 C 0.0935(4) -0.02156(18) 0.9028(3) 0.0256(9) Uani 1 1 d . . .
C7 C 0.0271(4) -0.0738(2) 0.8873(4) 0.0346(10) Uani 1 1 d . . .
H7 H 0.0543 -0.1094 0.9224 0.042 Uiso 1 1 calc R . .
C8 C -0.0782(4) -0.0738(2) 0.8210(4) 0.0375(11) Uani 1 1 d . . .
H8 H -0.1244 -0.1091 0.8103 0.045 Uiso 1 1 calc R . .
C9 C -0.1152(4) -0.0215(2) 0.7705(4) 0.0372(11) Uani 1 1 d . . .
H9 H -0.1868 -0.0205 0.7237 0.045 Uiso 1 1 calc R . .
C10 C -0.0466(4) 0.0297(2) 0.7891(3) 0.0322(10) Uani 1 1 d . . .
H10 H -0.0725 0.0656 0.7542 0.039 Uiso 1 1 calc R . .
N1 N 0.2500(3) 0.04023(16) 0.9814(2) 0.0244(7) Uani 1 1 d . . .
N2 N 0.0548(3) 0.03001(15) 0.8545(3) 0.0234(7) Uani 1 1 d . . .
C11 C 0.3666(3) 0.18309(19) 0.9140(3) 0.0264(9) Uani 1 1 d . . .
C12 C 0.4378(4) 0.2401(2) 0.9460(4) 0.0339(10) Uani 1 1 d . . .
C13 C 0.3884(4) 0.2793(2) 1.0231(4) 0.0371(11) Uani 1 1 d . . .
C14 C 0.2235(4) 0.20875(18) 1.0196(3) 0.0251(8) Uani 1 1 d . . .
C15 C 0.5634(4) 0.2210(3) 0.9955(4) 0.0466(14) Uani 1 1 d . . .
H15A H 0.6017 0.2006 0.9433 0.056 Uiso 1 1 calc R . .
H15B H 0.6097 0.2574 1.0170 0.056 Uiso 1 1 calc R . .
C16 C 0.5684(4) 0.1798(3) 1.0871(4) 0.0513(14) Uani 1 1 d . . .
H16A H 0.6504 0.1752 1.1202 0.077 Uiso 1 1 calc R . .
H16B H 0.5362 0.1406 1.0646 0.077 Uiso 1 1 calc R . .
H16C H 0.5220 0.1970 1.1356 0.077 Uiso 1 1 calc R . .
C17 C 0.4442(5) 0.2774(2) 0.8500(4) 0.0474(13) Uani 1 1 d . . .
H17A H 0.5068 0.3079 0.8668 0.057 Uiso 1 1 calc R . .
H17B H 0.4677 0.2509 0.7972 0.057 Uiso 1 1 calc R . .
C18 C 0.3302(5) 0.3093(2) 0.8050(5) 0.0537(14) Uani 1 1 d . . .
H18A H 0.3433 0.3331 0.7459 0.081 Uiso 1 1 calc R . .
H18B H 0.3055 0.3356 0.8566 0.081 Uiso 1 1 calc R . .
H18C H 0.2686 0.2795 0.7836 0.081 Uiso 1 1 calc R . .
N3 N 0.2615(3) 0.17250(15) 0.9486(3) 0.0242(7) Uani 1 1 d . . .
N4 N 0.2868(3) 0.25965(16) 1.0536(3) 0.0307(8) Uani 1 1 d . . .
H4 H 0.2589 0.2815 1.0994 0.037 Uiso 1 1 calc R . .
O1 O 0.4052(2) 0.14713(14) 0.8595(2) 0.0306(7) Uani 1 1 d . . .
O2 O 0.1339(3) 0.19652(14) 1.0549(2) 0.0327(7) Uani 1 1 d . . .
O3 O 0.4345(3) 0.32533(16) 1.0553(3) 0.0512(10) Uani 1 1 d . . .
C19 C -0.0592(4) 0.17722(19) 0.8431(3) 0.0280(9) Uani 1 1 d . . .
C20 C -0.1360(4) 0.2283(2) 0.7933(4) 0.0383(12) Uani 1 1 d . . .
C21 C -0.0902(4) 0.2582(2) 0.7060(4) 0.0354(11) Uani 1 1 d . . .
C22 C 0.0838(3) 0.19239(19) 0.7328(3) 0.0242(8) Uani 1 1 d . . .
C23 C -0.2604(4) 0.2025(3) 0.7537(6) 0.066(2) Uani 1 1 d . . .
H23A H -0.2914 0.1844 0.8119 0.079 Uiso 1 1 calc R . .
H23B H -0.3131 0.2361 0.7282 0.079 Uiso 1 1 calc R . .
C24 C -0.2661(6) 0.1568(3) 0.6710(7) 0.088(3) Uani 1 1 d . . .
H24A H -0.3486 0.1470 0.6455 0.132 Uiso 1 1 calc R . .
H24B H -0.2243 0.1206 0.6981 0.132 Uiso 1 1 calc R . .
H24C H -0.2292 0.1728 0.6152 0.132 Uiso 1 1 calc R . .
C25 C -0.1442(6) 0.2759(3) 0.8748(5) 0.067(2) Uani 1 1 d . . .
H25A H -0.2069 0.3047 0.8480 0.080 Uiso 1 1 calc R . .
H25B H -0.1677 0.2563 0.9352 0.080 Uiso 1 1 calc R . .
C26 C -0.0302(7) 0.3104(3) 0.9086(5) 0.076(2) Uani 1 1 d . . .
H26A H -0.0401 0.3372 0.9649 0.115 Uiso 1 1 calc R . .
H26B H -0.0110 0.3340 0.8513 0.115 Uiso 1 1 calc R . .
H26C H 0.0338 0.2822 0.9312 0.115 Uiso 1 1 calc R . .
N5 N 0.0467(3) 0.16306(15) 0.8127(3) 0.0229(7) Uani 1 1 d . . .
N6 N 0.0148(3) 0.23748(16) 0.6831(3) 0.0308(8) Uani 1 1 d . . .
H6 H 0.0409 0.2546 0.6314 0.037 Uiso 1 1 calc R . .
O4 O -0.0933(3) 0.14865(14) 0.9106(2) 0.0351(7) Uani 1 1 d . . .
O5 O 0.1770(3) 0.17947(14) 0.7038(2) 0.0371(8) Uani 1 1 d . . .
O6 O -0.1417(3) 0.29878(16) 0.6574(3) 0.0506(10) 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


C1 N1 1.344(6) . ?
C1 C2 1.372(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.388(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.368(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(6) . ?
C4 H4A 0.9500 . ?
C5 N1 1.363(5) . ?
C5 C6 1.472(6) . ?
C6 N2 1.359(5) . ?
C6 C7 1.392(6) . ?
C7 C8 1.379(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.381(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.391(6) . ?
C9 H9 0.9500 . ?
C10 N2 1.340(5) . ?
C10 H10 0.9500 . ?
C11 O1 1.213(5) . ?
C11 N3 1.381(5) . ?
C11 C12 1.537(6) . ?
C12 C13 1.526(6) . ?
C12 C17 1.536(7) . ?
C12 C15 1.550(7) . ?
C13 O3 1.205(5) . ?
C13 N4 1.370(5) . ?
C14 O2 1.231(5) . ?
C14 N3 1.368(5) . ?
C14 N4 1.387(5) . ?
C15 C16 1.520(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.527(8) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
N4 H4 0.8800 . ?
C19 O4 1.216(5) . ?
C19 N5 1.381(5) . ?
C19 C20 1.529(6) . ?
C20 C21 1.506(6) . ?
C20 C25 1.532(9) . ?
C20 C23 1.555(8) . ?
C21 O6 1.212(5) . ?
C21 N6 1.373(5) . ?
C22 O5 1.231(4) . ?
C22 N5 1.373(5) . ?
C22 N6 1.384(5) . ?
C23 C24 1.495(10) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.526(10) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
N6 H6 0.8800 . ?
Pt1 N1 2.005(3) . ?
Pt1 N2 2.013(3) . ?
Pt1 N3 2.041(3) . ?
Pt1 N5 2.041(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


N1 C1 C2 122.4(5) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C1 C2 C3 119.2(5) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C4 C3 C2 119.1(4) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 119.6(5) . . ?
C3 C4 H4A 120.2 . . ?
C5 C4 H4A 120.2 . . ?
N1 C5 C4 121.4(4) . . ?
N1 C5 C6 113.7(3) . . ?
C4 C5 C6 124.8(4) . . ?
N2 C6 C7 120.7(4) . . ?
N2 C6 C5 114.8(3) . . ?
C7 C6 C5 124.5(4) . . ?
C8 C7 C6 120.0(4) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 118.7(4) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?
C8 C9 C10 119.3(4) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
N2 C10 C9 122.0(4) . . ?
N2 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
C1 N1 C5 118.3(4) . . ?
C1 N1 Pt1 125.9(3) . . ?
C5 N1 Pt1 115.8(3) . . ?
C10 N2 C6 119.2(4) . . ?
C10 N2 Pt1 125.6(3) . . ?
C6 N2 Pt1 115.0(3) . . ?
O1 C11 N3 120.6(4) . . ?
O1 C11 C12 118.9(3) . . ?
N3 C11 C12 120.4(3) . . ?
C13 C12 C17 108.5(4) . . ?
C13 C12 C11 115.0(3) . . ?
C17 C12 C11 108.4(4) . . ?
C13 C12 C15 107.2(4) . . ?
C17 C12 C15 109.7(4) . . ?
C11 C12 C15 108.0(4) . . ?
O3 C13 N4 121.1(4) . . ?
O3 C13 C12 122.6(4) . . ?
N4 C13 C12 116.3(4) . . ?
O2 C14 N3 120.8(4) . . ?
O2 C14 N4 119.1(4) . . ?
N3 C14 N4 120.1(3) . . ?
C16 C15 C12 114.9(4) . . ?
C16 C15 H15A 108.6 . . ?
C12 C15 H15A 108.6 . . ?
C16 C15 H15B 108.6 . . ?
C12 C15 H15B 108.6 . . ?
H15A C15 H15B 107.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C12 115.2(4) . . ?
C18 C17 H17A 108.5 . . ?
C12 C17 H17A 108.5 . . ?
C18 C17 H17B 108.5 . . ?
C12 C17 H17B 108.5 . . ?
H17A C17 H17B 107.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 N3 C11 121.4(3) . . ?
C14 N3 Pt1 116.5(3) . . ?
C11 N3 Pt1 122.1(3) . . ?
C13 N4 C14 126.5(3) . . ?
C13 N4 H4 116.8 . . ?
C14 N4 H4 116.8 . . ?
O4 C19 N5 120.0(4) . . ?
O4 C19 C20 118.6(4) . . ?
N5 C19 C20 121.4(3) . . ?
C21 C20 C19 114.6(3) . . ?
C21 C20 C25 107.8(4) . . ?
C19 C20 C25 108.0(4) . . ?
C21 C20 C23 108.7(4) . . ?
C19 C20 C23 107.8(4) . . ?
C25 C20 C23 109.9(5) . . ?
O6 C21 N6 120.5(4) . . ?
O6 C21 C20 122.8(4) . . ?
N6 C21 C20 116.8(4) . . ?
O5 C22 N5 121.6(4) . . ?
O5 C22 N6 118.9(3) . . ?
N5 C22 N6 119.5(3) . . ?
C24 C23 C20 115.6(5) . . ?
C24 C23 H23A 108.4 . . ?
C20 C23 H23A 108.4 . . ?
C24 C23 H23B 108.4 . . ?
C20 C23 H23B 108.4 . . ?
H23A C23 H23B 107.4 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C20 114.3(5) . . ?
C26 C25 H25A 108.7 . . ?
C20 C25 H25A 108.7 . . ?
C26 C25 H25B 108.7 . . ?
C20 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
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 . . ?
C22 N5 C19 121.0(3) . . ?
C22 N5 Pt1 120.1(3) . . ?
C19 N5 Pt1 118.7(3) . . ?
C21 N6 C22 126.7(3) . . ?
C21 N6 H6 116.6 . . ?
C22 N6 H6 116.6 . . ?
N1 Pt1 N2 80.38(14) . . ?
N1 Pt1 N3 95.51(14) . . ?
N2 Pt1 N3 175.70(13) . . ?
N1 Pt1 N5 175.89(12) . . ?
N2 Pt1 N5 96.48(14) . . ?
N3 Pt1 N5 87.56(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
N1 C1 C2 C3 0.0(7) . . . . ?
C1 C2 C3 C4 -1.8(7) . . . . ?
C2 C3 C4 C5 1.1(7) . . . . ?
C3 C4 C5 N1 1.4(6) . . . . ?
C3 C4 C5 C6 -177.6(4) . . . . ?
N1 C5 C6 N2 4.8(5) . . . . ?
C4 C5 C6 N2 -176.1(4) . . . . ?
N1 C5 C6 C7 -174.2(4) . . . . ?
C4 C5 C6 C7 4.9(6) . . . . ?
N2 C6 C7 C8 1.1(6) . . . . ?
C5 C6 C7 C8 -179.9(4) . . . . ?
C6 C7 C8 C9 0.4(7) . . . . ?
C7 C8 C9 C10 -1.0(7) . . . . ?
C8 C9 C10 N2 0.1(7) . . . . ?
C2 C1 N1 C5 2.4(6) . . . . ?
C2 C1 N1 Pt1 -179.1(4) . . . . ?
C4 C5 N1 C1 -3.1(6) . . . . ?
C6 C5 N1 C1 176.0(4) . . . . ?
C4 C5 N1 Pt1 178.3(3) . . . . ?
C6 C5 N1 Pt1 -2.6(4) . . . . ?
N2 Pt1 N1 C1 -178.4(4) . . . . ?
N3 Pt1 N1 C1 0.4(4) . . . . ?
N2 Pt1 N1 C5 0.1(3) . . . . ?
N3 Pt1 N1 C5 178.8(3) . . . . ?
C9 C10 N2 C6 1.4(6) . . . . ?
C9 C10 N2 Pt1 -174.5(3) . . . . ?
C7 C6 N2 C10 -2.0(6) . . . . ?
C5 C6 N2 C10 178.9(3) . . . . ?
C7 C6 N2 Pt1 174.3(3) . . . . ?
C5 C6 N2 Pt1 -4.7(4) . . . . ?
N1 Pt1 N2 C10 178.7(4) . . . . ?
N5 Pt1 N2 C10 1.4(3) . . . . ?
N1 Pt1 N2 C6 2.6(3) . . . . ?
N5 Pt1 N2 C6 -174.7(3) . . . . ?
O1 C11 C12 C13 -174.0(4) . . . . ?
N3 C11 C12 C13 4.7(6) . . . . ?
O1 C11 C12 C17 64.4(5) . . . . ?
N3 C11 C12 C17 -116.9(4) . . . . ?
O1 C11 C12 C15 -54.4(5) . . . . ?
N3 C11 C12 C15 124.3(4) . . . . ?
C17 C12 C13 O3 -58.4(6) . . . . ?
C11 C12 C13 O3 -180.0(5) . . . . ?
C15 C12 C13 O3 60.0(7) . . . . ?
C17 C12 C13 N4 120.9(5) . . . . ?
C11 C12 C13 N4 -0.7(6) . . . . ?
C15 C12 C13 N4 -120.7(5) . . . . ?
C13 C12 C15 C16 66.6(5) . . . . ?
C17 C12 C15 C16 -175.7(4) . . . . ?
C11 C12 C15 C16 -57.7(5) . . . . ?
C13 C12 C17 C18 -52.0(6) . . . . ?
C11 C12 C17 C18 73.5(5) . . . . ?
C15 C12 C17 C18 -168.8(4) . . . . ?
O2 C14 N3 C11 -175.0(4) . . . . ?
N4 C14 N3 C11 4.3(6) . . . . ?
O2 C14 N3 Pt1 5.2(5) . . . . ?
N4 C14 N3 Pt1 -175.5(3) . . . . ?
O1 C11 N3 C14 172.0(4) . . . . ?
C12 C11 N3 C14 -6.7(6) . . . . ?
O1 C11 N3 Pt1 -8.2(6) . . . . ?
C12 C11 N3 Pt1 173.2(3) . . . . ?
N1 Pt1 N3 C14 -102.2(3) . . . . ?
N5 Pt1 N3 C14 75.1(3) . . . . ?
N1 Pt1 N3 C11 78.0(3) . . . . ?
N5 Pt1 N3 C11 -104.7(3) . . . . ?
O3 C13 N4 C14 177.6(5) . . . . ?
C12 C13 N4 C14 -1.7(7) . . . . ?
O2 C14 N4 C13 179.3(5) . . . . ?
N3 C14 N4 C13 0.1(7) . . . . ?
O4 C19 C20 C21 -176.1(4) . . . . ?
N5 C19 C20 C21 3.7(7) . . . . ?
O4 C19 C20 C25 63.8(6) . . . . ?
N5 C19 C20 C25 -116.4(5) . . . . ?
O4 C19 C20 C23 -54.9(6) . . . . ?
N5 C19 C20 C23 124.9(5) . . . . ?
C19 C20 C21 O6 178.7(5) . . . . ?
C25 C20 C21 O6 -61.0(7) . . . . ?
C23 C20 C21 O6 58.0(7) . . . . ?
C19 C20 C21 N6 -1.5(7) . . . . ?
C25 C20 C21 N6 118.8(5) . . . . ?
C23 C20 C21 N6 -122.2(5) . . . . ?
C21 C20 C23 C24 60.4(6) . . . . ?
C19 C20 C23 C24 -64.4(6) . . . . ?
C25 C20 C23 C24 178.1(5) . . . . ?
C21 C20 C25 C26 -53.7(6) . . . . ?
C19 C20 C25 C26 70.7(6) . . . . ?
C23 C20 C25 C26 -171.9(5) . . . . ?
O5 C22 N5 C19 -178.7(4) . . . . ?
N6 C22 N5 C19 1.1(6) . . . . ?
O5 C22 N5 Pt1 6.6(6) . . . . ?
N6 C22 N5 Pt1 -173.6(3) . . . . ?
O4 C19 N5 C22 176.2(4) . . . . ?
C20 C19 N5 C22 -3.6(6) . . . . ?
O4 C19 N5 Pt1 -9.0(6) . . . . ?
C20 C19 N5 Pt1 171.2(3) . . . . ?
N2 Pt1 N5 C22 -113.8(3) . . . . ?
N3 Pt1 N5 C22 67.7(3) . . . . ?
N2 Pt1 N5 C19 71.4(3) . . . . ?
N3 Pt1 N5 C19 -107.2(3) . . . . ?
O6 C21 N6 C22 178.9(5) . . . . ?
C20 C21 N6 C22 -0.9(7) . . . . ?
O5 C22 N6 C21 -179.0(4) . . . . ?
N5 C22 N6 C21 1.3(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A

N4 H4 O5 0.88 2.00 2.870(4) 171 4_566
N6 H6 O2 0.88 1.93 2.776(4) 161 4_565

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.071
_refine_diff_density_min         -1.127
_refine_diff_density_rms         0.129
####################################################################### 
# 
# 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_Compound_V
_database_code_depnum_ccdc_archive 'CCDC 1034032'
_audit_update_record             
;
2014-11-13 deposited with the CCDC.
2015-03-02 downloaded from the CCDC.
;

# Compound_V  squeezed

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H31 N7 O6 Pd'
_chemical_formula_sum            'C26 H31 N7 O6 Pd'
_chemical_formula_weight         643.98

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.631(7)
_cell_length_b                   12.252(9)
_cell_length_c                   12.778(15)
_cell_angle_alpha                104.54(3)
_cell_angle_beta                 101.15(3)
_cell_angle_gamma                108.709(1)
_cell_volume                     1593(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    3693
_cell_measurement_theta_min      1.8
_cell_measurement_theta_max      26.6

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.015
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             660
_exptl_absorpt_coefficient_mu    0.629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.667
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.68890
_diffrn_radiation_type           ?
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  Rigaku
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6459
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1099
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.67
_diffrn_reflns_theta_max         26.00
_reflns_number_total             6459
_reflns_number_gt                4718
_reflns_threshold_expression     I>2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1645P)²+0.2161P] 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         6459
_refine_ls_number_parameters     361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1101
_refine_ls_R_factor_gt           0.0875
_refine_ls_wR_factor_ref         0.2626
_refine_ls_wR_factor_gt          0.2394
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_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 0.31876(5) 0.61272(5) 0.34003(5) 0.0221(2) Uani 1 1 d . . .
C1 C 0.4422(8) 0.8544(7) 0.5218(8) 0.039(2) Uani 1 1 d . . .
H1 H 0.3735 0.8669 0.4799 0.047 Uiso 1 1 calc R . .
C2 C 0.5122(9) 0.9414(8) 0.6242(8) 0.047(2) Uani 1 1 d . . .
H2 H 0.4945 1.0119 0.6523 0.057 Uiso 1 1 calc R . .
C3 C 0.6134(9) 0.9206(7) 0.6868(9) 0.047(3) Uani 1 1 d . . .
H3 H 0.6674 0.9779 0.7588 0.056 Uiso 1 1 calc R . .
C4 C 0.6313(8) 0.8150(7) 0.6402(8) 0.039(2) Uani 1 1 d . . .
H4 H 0.6974 0.7995 0.6822 0.047 Uiso 1 1 calc R . .
C5 C 0.5568(7) 0.7315(7) 0.5353(8) 0.0314(17) Uani 1 1 d . . .
C6 C 0.5515(8) 0.5525(7) 0.3832(8) 0.0366(19) Uani 1 1 d . . .
C7 C 0.6240(8) 0.4866(8) 0.3601(8) 0.040(2) Uani 1 1 d . . .
H7 H 0.6920 0.4917 0.4185 0.047 Uiso 1 1 calc R . .
C8 C 0.5959(8) 0.4113(8) 0.2483(9) 0.044(2) Uani 1 1 d . . .
H8 H 0.6416 0.3608 0.2307 0.053 Uiso 1 1 calc R . .
C9 C 0.5030(8) 0.4106(8) 0.1652(8) 0.040(2) Uani 1 1 d . . .
H9 H 0.4878 0.3669 0.0878 0.047 Uiso 1 1 calc R . .
C10 C 0.4322(7) 0.4755(7) 0.1976(7) 0.0296(17) Uani 1 1 d . . .
H10 H 0.3629 0.4694 0.1399 0.036 Uiso 1 1 calc R . .
N1 N 0.4597(6) 0.7523(6) 0.4730(6) 0.0311(15) Uani 1 1 d . . .
N2 N 0.4507(6) 0.5453(6) 0.3006(6) 0.0307(15) Uani 1 1 d . . .
N3 N 0.5829(6) 0.6300(6) 0.4925(6) 0.0347(16) Uani 1 1 d . . .
H3A H 0.6275 0.6115 0.5441 0.042 Uiso 1 1 calc R . .
C11 C 0.1450(7) 0.3519(6) 0.2496(6) 0.0235(15) Uani 1 1 d . . .
C12 C 0.0287(6) 0.2356(6) 0.1709(7) 0.0234(15) Uani 1 1 d . . .
C13 C -0.0375(7) 0.2487(7) 0.0647(7) 0.0259(16) Uani 1 1 d . . .
C14 C 0.1066(6) 0.4659(6) 0.1270(6) 0.0220(14) Uani 1 1 d . . .
C15 C 0.0737(7) 0.1292(6) 0.1388(7) 0.0269(16) Uani 1 1 d . . .
H15A H -0.0002 0.0543 0.0882 0.032 Uiso 1 1 calc R . .
H15B H 0.1069 0.1133 0.2084 0.032 Uiso 1 1 calc R . .
C16 C 0.1791(8) 0.1557(7) 0.0785(8) 0.0346(19) Uani 1 1 d . . .
H16A H 0.2036 0.0854 0.0602 0.052 Uiso 1 1 calc R . .
H16B H 0.2535 0.2285 0.1289 0.052 Uiso 1 1 calc R . .
H16C H 0.1463 0.1697 0.0086 0.052 Uiso 1 1 calc R . .
C17 C -0.0715(8) 0.2004(7) 0.2357(7) 0.0300(17) Uani 1 1 d . . .
H17A H -0.1363 0.1174 0.1908 0.036 Uiso 1 1 calc R . .
H17B H -0.0282 0.1972 0.3089 0.036 Uiso 1 1 calc R . .
C18 C -0.1381(8) 0.2880(8) 0.2583(7) 0.0347(18) Uani 1 1 d . . .
H18A H -0.1992 0.2600 0.2986 0.052 Uiso 1 1 calc R . .
H18B H -0.1831 0.2904 0.1863 0.052 Uiso 1 1 calc R . .
H18C H -0.0751 0.3700 0.3048 0.052 Uiso 1 1 calc R . .
N4 N 0.1744(5) 0.4577(5) 0.2240(5) 0.0171(11) Uani 1 1 d . . .
N5 N 0.0016(6) 0.3627(5) 0.0530(5) 0.0240(13) Uani 1 1 d . . .
H5 H -0.0435 0.3710 -0.0060 0.029 Uiso 1 1 calc R . .
O1 O 0.2102(5) 0.3478(4) 0.3362(4) 0.0256(11) Uani 1 1 d . . .
O2 O -0.1267(5) 0.1621(5) -0.0096(5) 0.0382(14) Uani 1 1 d . . .
O3 O 0.1371(5) 0.5602(5) 0.1037(4) 0.0275(11) Uani 1 1 d . . .
C19 C 0.1543(7) 0.7579(6) 0.3318(6) 0.0230(15) Uani 1 1 d . . .
C20 C 0.0389(7) 0.7926(7) 0.3480(7) 0.0256(15) Uani 1 1 d . . .
C21 C -0.0329(8) 0.7262(7) 0.4149(7) 0.0300(17) Uani 1 1 d . . .
C22 C 0.1099(7) 0.6163(6) 0.4332(6) 0.0245(15) Uani 1 1 d . . .
C23 C 0.0869(9) 0.9315(8) 0.4054(8) 0.040(2) Uani 1 1 d . . .
H23A H 0.1230 0.9718 0.3543 0.048 Uiso 1 1 calc R . .
H23B H 0.0131 0.9525 0.4141 0.048 Uiso 1 1 calc R . .
C24 C 0.1865(8) 0.9845(8) 0.5206(8) 0.043(2) Uani 1 1 d . . .
H24A H 0.2109 1.0733 0.5499 0.064 Uiso 1 1 calc R . .
H24B H 0.2615 0.9669 0.5131 0.064 Uiso 1 1 calc R . .
H24C H 0.1514 0.9477 0.5730 0.064 Uiso 1 1 calc R . .
C25 C -0.0559(8) 0.7548(8) 0.2287(8) 0.039(2) Uani 1 1 d . . .
H25A H -0.1173 0.7943 0.2366 0.047 Uiso 1 1 calc R . .
H25B H -0.0076 0.7881 0.1802 0.047 Uiso 1 1 calc R . .
C26 C -0.1306(9) 0.6177(9) 0.1676(8) 0.042(2) Uani 1 1 d . . .
H26A H -0.1866 0.6041 0.0935 0.063 Uiso 1 1 calc R . .
H26B H -0.1819 0.5837 0.2129 0.063 Uiso 1 1 calc R . .
H26C H -0.0713 0.5773 0.1571 0.063 Uiso 1 1 calc R . .
N6 N 0.1784(5) 0.6721(5) 0.3746(5) 0.0197(12) Uani 1 1 d . . .
N7 N 0.0066(6) 0.6437(6) 0.4507(6) 0.0265(14) Uani 1 1 d . . .
H7A H -0.0376 0.6047 0.4881 0.032 Uiso 1 1 calc R . .
O4 O 0.2243(5) 0.8113(5) 0.2849(5) 0.0323(13) Uani 1 1 d . . .
O5 O -0.1249(6) 0.7464(6) 0.4370(6) 0.0390(14) Uani 1 1 d . . .
O6 O 0.1356(5) 0.5419(5) 0.4733(5) 0.0279(11) 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

C1 N1 1.348(10) . ?
C1 C2 1.357(12) . ?
C1 H1 0.9500 . ?
C2 C3 1.422(13) . ?
C2 H2 0.9500 . ?
C3 C4 1.380(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.374(13) . ?
C4 H4 0.9500 . ?
C5 N3 1.380(10) . ?
C5 N1 1.382(11) . ?
C6 C7 1.365(13) . ?
C6 N3 1.378(11) . ?
C6 N2 1.381(11) . ?
C7 C8 1.401(14) . ?
C7 H7 0.9500 . ?
C8 C9 1.356(14) . ?
C8 H8 0.9500 . ?
C9 C10 1.367(11) . ?
C9 H9 0.9500 . ?
C10 N2 1.310(10) . ?
C10 H10 0.9500 . ?
N3 H3A 0.8800 . ?
C11 O1 1.236(9) . ?
C11 N4 1.370(8) . ?
C11 C12 1.546(10) . ?
C12 C13 1.498(11) . ?
C12 C15 1.547(10) . ?
C12 C17 1.569(10) . ?
C13 O2 1.230(9) . ?
C13 N5 1.380(9) . ?
C14 O3 1.225(8) . ?
C14 N4 1.380(10) . ?
C14 N5 1.395(9) . ?
C15 C16 1.561(11) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.516(11) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
N5 H5 0.8800 . ?
C19 O4 1.222(9) . ?
C19 N6 1.379(9) . ?
C19 C20 1.566(10) . ?
C20 C21 1.510(10) . ?
C20 C23 1.534(11) . ?
C20 C25 1.557(13) . ?
C21 O5 1.240(9) . ?
C21 N7 1.374(10) . ?
C22 O6 1.238(9) . ?
C22 N6 1.341(9) . ?
C22 N7 1.390(9) . ?
C23 C24 1.519(13) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.526(13) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
N7 H7A 0.8800 . ?
Pd1 N1 2.040(7) . ?
Pd1 N2 2.048(6) . ?
Pd1 N4 2.051(5) . ?
Pd1 N6 2.067(5) . ?

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


N1 C1 C2 127.0(8) . . ?
N1 C1 H1 116.5 . . ?
C2 C1 H1 116.5 . . ?
C1 C2 C3 115.9(8) . . ?
C1 C2 H2 122.0 . . ?
C3 C2 H2 122.0 . . ?
C4 C3 C2 118.2(8) . . ?
C4 C3 H3 120.9 . . ?
C2 C3 H3 120.9 . . ?
C5 C4 C3 122.4(9) . . ?
C5 C4 H4 118.8 . . ?
C3 C4 H4 118.8 . . ?
C4 C5 N3 119.2(8) . . ?
C4 C5 N1 119.7(7) . . ?
N3 C5 N1 121.1(7) . . ?
C7 C6 N3 118.1(8) . . ?
C7 C6 N2 122.1(8) . . ?
N3 C6 N2 119.7(8) . . ?
C6 C7 C8 118.5(9) . . ?
C6 C7 H7 120.8 . . ?
C8 C7 H7 120.8 . . ?
C9 C8 C7 119.7(8) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 117.2(8) . . ?
C8 C9 H9 121.4 . . ?
C10 C9 H9 121.4 . . ?
N2 C10 C9 126.3(8) . . ?
N2 C10 H10 116.9 . . ?
C9 C10 H10 116.9 . . ?
C1 N1 C5 116.7(7) . . ?
C1 N1 Pd1 120.3(5) . . ?
C5 N1 Pd1 120.4(5) . . ?
C10 N2 C6 115.9(7) . . ?
C10 N2 Pd1 121.3(5) . . ?
C6 N2 Pd1 121.9(6) . . ?
C6 N3 C5 131.4(8) . . ?
C6 N3 H3A 114.3 . . ?
C5 N3 H3A 114.3 . . ?
O1 C11 N4 120.8(6) . . ?
O1 C11 C12 118.9(6) . . ?
N4 C11 C12 120.3(6) . . ?
C13 C12 C11 114.1(6) . . ?
C13 C12 C15 109.0(6) . . ?
C11 C12 C15 108.4(6) . . ?
C13 C12 C17 107.5(6) . . ?
C11 C12 C17 109.7(6) . . ?
C15 C12 C17 108.0(6) . . ?
O2 C13 N5 119.9(7) . . ?
O2 C13 C12 121.9(7) . . ?
N5 C13 C12 118.2(6) . . ?
O3 C14 N4 121.9(6) . . ?
O3 C14 N5 119.5(7) . . ?
N4 C14 N5 118.6(6) . . ?
C12 C15 C16 113.1(6) . . ?
C12 C15 H15A 109.0 . . ?
C16 C15 H15A 109.0 . . ?
C12 C15 H15B 109.0 . . ?
C16 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C12 114.1(6) . . ?
C18 C17 H17A 108.7 . . ?
C12 C17 H17A 108.7 . . ?
C18 C17 H17B 108.7 . . ?
C12 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C11 N4 C14 122.9(6) . . ?
C11 N4 Pd1 118.1(5) . . ?
C14 N4 Pd1 118.8(4) . . ?
C13 N5 C14 125.5(6) . . ?
C13 N5 H5 117.3 . . ?
C14 N5 H5 117.3 . . ?
O4 C19 N6 121.3(6) . . ?
O4 C19 C20 118.9(6) . . ?
N6 C19 C20 119.7(6) . . ?
C21 C20 C23 110.5(6) . . ?
C21 C20 C25 107.2(6) . . ?
C23 C20 C25 109.0(7) . . ?
C21 C20 C19 113.0(6) . . ?
C23 C20 C19 109.0(6) . . ?
C25 C20 C19 108.0(6) . . ?
O5 C21 N7 121.2(7) . . ?
O5 C21 C20 120.4(7) . . ?
N7 C21 C20 118.4(7) . . ?
O6 C22 N6 122.7(7) . . ?
O6 C22 N7 118.4(6) . . ?
N6 C22 N7 118.9(6) . . ?
C24 C23 C20 115.7(7) . . ?
C24 C23 H23A 108.3 . . ?
C20 C23 H23A 108.3 . . ?
C24 C23 H23B 108.3 . . ?
C20 C23 H23B 108.3 . . ?
H23A C23 H23B 107.4 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C20 116.1(7) . . ?
C26 C25 H25A 108.3 . . ?
C20 C25 H25A 108.3 . . ?
C26 C25 H25B 108.3 . . ?
C20 C25 H25B 108.3 . . ?
H25A C25 H25B 107.4 . . ?
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 . . ?
C22 N6 C19 124.0(6) . . ?
C22 N6 Pd1 115.7(5) . . ?
C19 N6 Pd1 120.1(5) . . ?
C21 N7 C22 126.0(6) . . ?
C21 N7 H7A 117.0 . . ?
C22 N7 H7A 117.0 . . ?
N1 Pd1 N2 89.1(3) . . ?
N1 Pd1 N4 171.0(2) . . ?
N2 Pd1 N4 90.6(3) . . ?
N1 Pd1 N6 93.7(2) . . ?
N2 Pd1 N6 177.1(2) . . ?
N4 Pd1 N6 86.5(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
N1 C1 C2 C3 -1.0(17) . . . . ?
C1 C2 C3 C4 -0.9(16) . . . . ?
C2 C3 C4 C5 1.4(15) . . . . ?
C3 C4 C5 N3 177.8(9) . . . . ?
C3 C4 C5 N1 -0.2(14) . . . . ?
N3 C6 C7 C8 -177.5(8) . . . . ?
N2 C6 C7 C8 1.2(13) . . . . ?
C6 C7 C8 C9 3.7(13) . . . . ?
C7 C8 C9 C10 -6.5(13) . . . . ?
C8 C9 C10 N2 5.0(13) . . . . ?
C2 C1 N1 C5 2.2(15) . . . . ?
C2 C1 N1 Pd1 163.8(9) . . . . ?
C4 C5 N1 C1 -1.5(12) . . . . ?
N3 C5 N1 C1 -179.5(8) . . . . ?
C4 C5 N1 Pd1 -163.1(6) . . . . ?
N3 C5 N1 Pd1 18.9(10) . . . . ?
N2 Pd1 N1 C1 162.1(7) . . . . ?
N4 Pd1 N1 C1 -109.8(15) . . . . ?
N6 Pd1 N1 C1 -18.7(8) . . . . ?
N2 Pd1 N1 C5 -37.0(6) . . . . ?
N4 Pd1 N1 C5 51.1(18) . . . . ?
N6 Pd1 N1 C5 142.1(6) . . . . ?
C9 C10 N2 C6 -0.3(12) . . . . ?
C9 C10 N2 Pd1 -169.3(7) . . . . ?
C7 C6 N2 C10 -2.9(12) . . . . ?
N3 C6 N2 C10 175.8(7) . . . . ?
C7 C6 N2 Pd1 166.1(6) . . . . ?
N3 C6 N2 Pd1 -15.2(11) . . . . ?
N1 Pd1 N2 C10 -155.9(7) . . . . ?
N4 Pd1 N2 C10 33.1(6) . . . . ?
N6 Pd1 N2 C10 41(5) . . . . ?
N1 Pd1 N2 C6 35.7(6) . . . . ?
N4 Pd1 N2 C6 -135.3(6) . . . . ?
N6 Pd1 N2 C6 -128(5) . . . . ?
C7 C6 N3 C5 157.8(8) . . . . ?
N2 C6 N3 C5 -21.0(13) . . . . ?
C4 C5 N3 C6 -159.1(9) . . . . ?
N1 C5 N3 C6 18.9(13) . . . . ?
O1 C11 C12 C13 -175.9(6) . . . . ?
N4 C11 C12 C13 4.6(9) . . . . ?
O1 C11 C12 C15 -54.2(9) . . . . ?
N4 C11 C12 C15 126.3(7) . . . . ?
O1 C11 C12 C17 63.5(8) . . . . ?
N4 C11 C12 C17 -116.0(7) . . . . ?
C11 C12 C13 O2 175.5(7) . . . . ?
C15 C12 C13 O2 54.2(9) . . . . ?
C17 C12 C13 O2 -62.7(9) . . . . ?
C11 C12 C13 N5 -6.6(10) . . . . ?
C15 C12 C13 N5 -127.9(7) . . . . ?
C17 C12 C13 N5 115.3(7) . . . . ?
C13 C12 C15 C16 66.2(8) . . . . ?
C11 C12 C15 C16 -58.5(8) . . . . ?
C17 C12 C15 C16 -177.3(6) . . . . ?
C13 C12 C17 C18 -54.4(8) . . . . ?
C11 C12 C17 C18 70.2(8) . . . . ?
C15 C12 C17 C18 -171.9(6) . . . . ?
O1 C11 N4 C14 178.3(6) . . . . ?
C12 C11 N4 C14 -2.3(10) . . . . ?
O1 C11 N4 Pd1 -5.5(9) . . . . ?
C12 C11 N4 Pd1 173.9(5) . . . . ?
O3 C14 N4 C11 -177.4(7) . . . . ?
N5 C14 N4 C11 1.6(10) . . . . ?
O3 C14 N4 Pd1 6.4(9) . . . . ?
N5 C14 N4 Pd1 -174.6(5) . . . . ?
N1 Pd1 N4 C11 -14.8(17) . . . . ?
N2 Pd1 N4 C11 73.2(5) . . . . ?
N6 Pd1 N4 C11 -106.4(5) . . . . ?
N1 Pd1 N4 C14 161.5(14) . . . . ?
N2 Pd1 N4 C14 -110.5(5) . . . . ?
N6 Pd1 N4 C14 69.9(5) . . . . ?
O2 C13 N5 C14 -175.3(7) . . . . ?
C12 C13 N5 C14 6.7(11) . . . . ?
O3 C14 N5 C13 175.1(7) . . . . ?
N4 C14 N5 C13 -4.0(11) . . . . ?
O4 C19 C20 C21 -175.6(7) . . . . ?
N6 C19 C20 C21 1.6(10) . . . . ?
O4 C19 C20 C23 -52.3(9) . . . . ?
N6 C19 C20 C23 124.9(7) . . . . ?
O4 C19 C20 C25 66.0(9) . . . . ?
N6 C19 C20 C25 -116.8(7) . . . . ?
C23 C20 C21 O5 55.8(11) . . . . ?
C25 C20 C21 O5 -62.9(10) . . . . ?
C19 C20 C21 O5 178.3(7) . . . . ?
C23 C20 C21 N7 -124.0(8) . . . . ?
C25 C20 C21 N7 117.3(8) . . . . ?
C19 C20 C21 N7 -1.5(10) . . . . ?
C21 C20 C23 C24 65.8(10) . . . . ?
C25 C20 C23 C24 -176.7(7) . . . . ?
C19 C20 C23 C24 -59.0(9) . . . . ?
C21 C20 C25 C26 -50.1(9) . . . . ?
C23 C20 C25 C26 -169.8(7) . . . . ?
C19 C20 C25 C26 71.9(8) . . . . ?
O6 C22 N6 C19 -178.0(7) . . . . ?
N7 C22 N6 C19 1.3(11) . . . . ?
O6 C22 N6 Pd1 6.4(9) . . . . ?
N7 C22 N6 Pd1 -174.3(5) . . . . ?
O4 C19 N6 C22 175.6(7) . . . . ?
C20 C19 N6 C22 -1.6(10) . . . . ?
O4 C19 N6 Pd1 -9.0(10) . . . . ?
C20 C19 N6 Pd1 173.8(5) . . . . ?
N1 Pd1 N6 C22 -97.8(5) . . . . ?
N2 Pd1 N6 C22 66(5) . . . . ?
N4 Pd1 N6 C22 73.1(5) . . . . ?
N1 Pd1 N6 C19 86.4(6) . . . . ?
N2 Pd1 N6 C19 -110(5) . . . . ?
N4 Pd1 N6 C19 -102.6(5) . . . . ?
O5 C21 N7 C22 -178.3(8) . . . . ?
C20 C21 N7 C22 1.4(12) . . . . ?
O6 C22 N7 C21 178.1(7) . . . . ?
N6 C22 N7 C21 -1.2(12) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A

N3 H3A O1 0.88 2.01 2.811(8) 150 2_666
N5 H5 O3 0.88 2.01 2.861(8) 162 2_565
N7 H7A O6 0.88 2.03 2.858(8) 157 2_566

_diffrn_measured_fraction_theta_max 0.938
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.938
_refine_diff_density_max         1.798
_refine_diff_density_min         -2.203
_refine_diff_density_rms         0.206
####################################################################### 
# 
# 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_Compound_VI
_database_code_depnum_ccdc_archive 'CCDC 1034033'
_audit_update_record             
;
2014-11-13 deposited with the CCDC.
2015-03-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C16 H22 Ag N4 O6), C20 H18 N6 Pt, 4(H2 O)'
_chemical_formula_sum            'C52 H70 Ag2 N14 O16 Pt'
_chemical_formula_weight         1558.05

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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0480(4)
_cell_length_b                   11.4890(4)
_cell_length_c                   12.7247(5)
_cell_angle_alpha                72.852(3)
_cell_angle_beta                 86.993(3)
_cell_angle_gamma                84.128(3)
_cell_volume                     1534.83(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    296
_cell_measurement_reflns_used    28112
_cell_measurement_theta_min      1.85
_cell_measurement_theta_max      28.06

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             780
_exptl_absorpt_coefficient_mu    2.981
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.3298
_exptl_absorpt_correction_T_max  0.7362
_exptl_absorpt_process_details   '(X-RED32, Stoe & Cie, 2002)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296
_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  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28112
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.85
_diffrn_reflns_theta_max         26.00
_reflns_number_total             6026
_reflns_number_gt                5603
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_cell_refinement       X-AREA
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_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)+(0.0263P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6026
_refine_ls_number_parameters     405
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_gt           0.0204
_refine_ls_wR_factor_ref         0.0440
_refine_ls_wR_factor_gt          0.0435
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      0.999
_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
C1 C 0.0766(3) 0.1095(3) 0.8580(3) 0.0586(8) Uani 1 1 d . . .
C2 C 0.2659(3) -0.0210(2) 0.9066(2) 0.0494(7) Uani 1 1 d . . .
C3 C 0.3309(2) 0.0645(2) 0.8136(2) 0.0450(6) Uani 1 1 d . . .
C4 C 0.2500(2) 0.1774(2) 0.7504(2) 0.0417(6) Uani 1 1 d . . .
C5 C 0.3827(5) -0.0067(3) 0.7354(3) 0.0947(15) Uani 1 1 d . . .
H5A H 0.4209 0.0491 0.6729 0.114 Uiso 1 1 calc R . .
H5B H 0.4457 -0.0678 0.7728 0.114 Uiso 1 1 calc R . .
C6 C 0.2920(7) -0.0688(5) 0.6942(4) 0.151(3) Uani 1 1 d . . .
H6A H 0.3316 -0.1105 0.6449 0.227 Uiso 1 1 calc R . .
H6B H 0.2297 -0.0091 0.6561 0.227 Uiso 1 1 calc R . .
H6C H 0.2560 -0.1269 0.7552 0.227 Uiso 1 1 calc R . .
C7 C 0.4341(3) 0.1113(3) 0.8627(3) 0.0697(10) Uani 1 1 d . . .
H7A H 0.4898 0.0421 0.8995 0.084 Uiso 1 1 calc R . .
H7B H 0.4791 0.1643 0.8032 0.084 Uiso 1 1 calc R . .
C8 C 0.3901(4) 0.1807(4) 0.9434(4) 0.0978(15) Uani 1 1 d . . .
H8A H 0.4588 0.2042 0.9730 0.147 Uiso 1 1 calc R . .
H8B H 0.3444 0.1295 1.0021 0.147 Uiso 1 1 calc R . .
H8C H 0.3393 0.2525 0.9066 0.147 Uiso 1 1 calc R . .
C9 C -0.1481(2) 0.5533(2) 0.5768(2) 0.0400(5) Uani 1 1 d . . .
C10 C -0.2267(3) 0.7563(2) 0.5888(2) 0.0580(8) Uani 1 1 d . . .
C11 C -0.1473(3) 0.7388(2) 0.6860(2) 0.0500(6) Uani 1 1 d . . .
C12 C -0.0823(2) 0.6108(2) 0.7271(2) 0.0425(6) Uani 1 1 d . . .
C13 C -0.2253(3) 0.7707(3) 0.7782(3) 0.0589(8) Uani 1 1 d . . .
H13A H -0.1730 0.7683 0.8379 0.071 Uiso 1 1 calc R . .
H13B H -0.2632 0.8535 0.7508 0.071 Uiso 1 1 calc R . .
C14 C -0.3230(4) 0.6854(3) 0.8225(3) 0.0818(11) Uani 1 1 d . . .
H14A H -0.3654 0.7067 0.8830 0.123 Uiso 1 1 calc R . .
H14B H -0.2865 0.6028 0.8473 0.123 Uiso 1 1 calc R . .
H14C H -0.3792 0.6925 0.7655 0.123 Uiso 1 1 calc R . .
C15 C -0.0475(4) 0.8296(3) 0.6478(4) 0.0787(11) Uani 1 1 d . . .
H15A H -0.0865 0.9124 0.6289 0.094 Uiso 1 1 calc R . .
H15B H 0.0053 0.8196 0.7090 0.094 Uiso 1 1 calc R . .
C16 C 0.0301(4) 0.8140(4) 0.5503(4) 0.1008(15) Uani 1 1 d . . .
H16A H 0.0931 0.8688 0.5356 0.151 Uiso 1 1 calc R . .
H16B H -0.0198 0.8322 0.4869 0.151 Uiso 1 1 calc R . .
H16C H 0.0662 0.7313 0.5666 0.151 Uiso 1 1 calc R . .
N1 N 0.1308(2) 0.19212(19) 0.77512(18) 0.0471(5) Uani 1 1 d . . .
N2 N 0.1462(2) 0.0072(2) 0.9209(2) 0.0639(7) Uani 1 1 d D . .
N3 N -0.0839(2) 0.52867(17) 0.67101(16) 0.0394(5) Uani 1 1 d . . .
N4 N -0.2168(2) 0.6643(2) 0.54022(18) 0.0524(6) Uani 1 1 d . . .
H4 H -0.2571 0.6766 0.4813 0.063 Uiso 1 1 calc R . .
O1 O -0.0321(2) 0.1219(2) 0.8805(2) 0.0868(9) Uani 1 1 d . . .
O2 O 0.3190(2) -0.11300(19) 0.96682(19) 0.0709(7) Uani 1 1 d . . .
O3 O 0.29850(18) 0.25493(16) 0.67717(15) 0.0539(5) Uani 1 1 d . . .
O4 O -0.14756(19) 0.47960(16) 0.52545(16) 0.0533(5) Uani 1 1 d . . .
O5 O -0.2931(3) 0.8480(2) 0.5527(2) 0.1001(10) Uani 1 1 d . . .
O6 O -0.0255(2) 0.5846(2) 0.81324(17) 0.0631(6) Uani 1 1 d . . .
Ag1 Ag 0.025560(18) 0.360864(15) 0.712766(15) 0.04749(6) Uani 1 1 d . . .
H2 H 0.110(3) -0.039(3) 0.975(2) 0.079(11) Uiso 1 1 d D . .
C17 C 0.6481(2) 0.3293(2) 0.67333(19) 0.0370(5) Uani 1 1 d . . .
C18 C 0.7317(3) 0.2307(2) 0.7184(2) 0.0462(6) Uani 1 1 d . . .
H18 H 0.7778 0.2295 0.7778 0.055 Uiso 1 1 calc R . .
C19 C 0.7450(3) 0.1357(2) 0.6738(3) 0.0561(8) Uani 1 1 d . . .
H19 H 0.8010 0.0689 0.7025 0.067 Uiso 1 1 calc R . .
C20 C 0.6748(3) 0.1389(2) 0.5857(2) 0.0550(7) Uani 1 1 d . . .
H20 H 0.6789 0.0722 0.5579 0.066 Uiso 1 1 calc R . .
C21 C 0.5998(3) 0.2411(2) 0.5405(2) 0.0472(6) Uani 1 1 d . . .
H21 H 0.5546 0.2442 0.4800 0.057 Uiso 1 1 calc R . .
C22 C 0.3157(2) 0.5468(2) 0.6632(2) 0.0439(6) Uani 1 1 d . . .
H22 H 0.2635 0.5646 0.6044 0.053 Uiso 1 1 calc R . .
C23 C 0.2714(3) 0.5629(3) 0.7601(2) 0.0545(7) Uani 1 1 d . . .
H23 H 0.1904 0.5911 0.7675 0.065 Uiso 1 1 calc R . .
C24 C 0.3491(3) 0.5363(3) 0.8475(2) 0.0562(7) Uani 1 1 d . . .
H24 H 0.3218 0.5497 0.9137 0.067 Uiso 1 1 calc R . .
C25 C 0.4658(3) 0.4904(2) 0.8356(2) 0.0473(6) Uani 1 1 d . . .
H25 H 0.5184 0.4709 0.8943 0.057 Uiso 1 1 calc R . .
C26 C 0.5065(2) 0.4725(2) 0.73591(19) 0.0365(5) Uani 1 1 d . . .
N5 N 0.58890(19) 0.33911(17) 0.58115(16) 0.0365(4) Uani 1 1 d . . .
N6 N 0.43320(18) 0.50585(16) 0.64900(15) 0.0351(4) Uani 1 1 d . . .
N7 N 0.6234(2) 0.42003(18) 0.72520(17) 0.0397(5) Uani 1 1 d D . .
Pt1 Pt 0.5000 0.5000 0.5000 0.03147(4) Uani 1 2 d S . .
H7 H 0.660(2) 0.406(2) 0.7822(16) 0.035(7) Uiso 1 1 d D . .
O1W O 0.2596(2) 0.64979(19) 0.06817(19) 0.0648(6) Uani 1 1 d D . .
H11W H 0.188(2) 0.648(3) 0.055(4) 0.097 Uiso 1 1 d D . .
H12W H 0.275(3) 0.722(2) 0.046(3) 0.097 Uiso 1 1 d D . .
O2W O 0.0223(5) 0.6414(4) 0.0118(3) 0.1425(15) Uani 1 1 d D . .
H21W H 0.026(8) 0.565(3) 0.051(5) 0.214 Uiso 1 1 d D . .
H22W H -0.014(7) 0.645(6) -0.049(4) 0.214 Uiso 1 1 d 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


C1 O1 1.224(4) . ?
C1 N1 1.353(4) . ?
C1 N2 1.392(3) . ?
C2 O2 1.221(3) . ?
C2 N2 1.345(4) . ?
C2 C3 1.501(4) . ?
C3 C5 1.520(4) . ?
C3 C4 1.533(3) . ?
C3 C7 1.542(4) . ?
C4 O3 1.227(3) . ?
C4 N1 1.344(3) . ?
C5 C6 1.487(8) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.509(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 O4 1.212(3) . ?
C9 N3 1.367(3) . ?
C9 N4 1.381(3) . ?
C10 O5 1.204(3) . ?
C10 N4 1.366(4) . ?
C10 C11 1.507(4) . ?
C11 C12 1.524(3) . ?
C11 C13 1.529(4) . ?
C11 C15 1.556(4) . ?
C12 O6 1.235(3) . ?
C12 N3 1.342(3) . ?
C13 C14 1.505(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.514(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
N2 H2 0.848(18) . ?
N4 H4 0.8600 . ?
C17 N5 1.343(3) . ?
C17 C18 1.387(3) . ?
C17 N7 1.388(3) . ?
C18 C19 1.363(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.387(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.359(4) . ?
C20 H20 0.9300 . ?
C21 N5 1.364(3) . ?
C21 H21 0.9300 . ?
C22 N6 1.356(3) . ?
C22 C23 1.358(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.384(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.361(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.389(3) . ?
C25 H25 0.9300 . ?
C26 N6 1.344(3) . ?
C26 N7 1.386(3) . ?
N7 H7 0.817(16) . ?
O1W H11W 0.818(18) . ?
O1W H12W 0.827(18) . ?
O2W H21W 0.874(19) . ?
O2W H22W 0.87(2) . ?
N5 Pt1 2.0143(18) . ?
N6 Pt1 2.0155(19) . ?
Pt1 N5 2.0143(18) 2_666 ?
Pt1 N6 2.0155(19) 2_666 ?
N1 Ag1 2.114(2) . ?
N3 Ag1 2.109(2) . ?

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

O1 C1 N1 122.2(2) . . ?
O1 C1 N2 118.4(3) . . ?
N1 C1 N2 119.3(3) . . ?
O2 C2 N2 121.1(3) . . ?
O2 C2 C3 121.6(3) . . ?
N2 C2 C3 117.3(2) . . ?
C2 C3 C5 108.0(3) . . ?
C2 C3 C4 113.8(2) . . ?
C5 C3 C4 109.7(2) . . ?
C2 C3 C7 107.8(2) . . ?
C5 C3 C7 110.5(3) . . ?
C4 C3 C7 106.9(2) . . ?
O3 C4 N1 121.0(2) . . ?
O3 C4 C3 117.5(2) . . ?
N1 C4 C3 121.4(2) . . ?
C6 C5 C3 114.7(4) . . ?
C6 C5 H5A 108.6 . . ?
C3 C5 H5A 108.6 . . ?
C6 C5 H5B 108.6 . . ?
C3 C5 H5B 108.6 . . ?
H5A C5 H5B 107.6 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C3 113.8(3) . . ?
C8 C7 H7A 108.8 . . ?
C3 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
C3 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O4 C9 N3 121.7(2) . . ?
O4 C9 N4 119.2(2) . . ?
N3 C9 N4 119.1(2) . . ?
O5 C10 N4 121.0(3) . . ?
O5 C10 C11 122.3(3) . . ?
N4 C10 C11 116.6(2) . . ?
C10 C11 C12 113.9(2) . . ?
C10 C11 C13 108.6(3) . . ?
C12 C11 C13 110.5(2) . . ?
C10 C11 C15 107.0(3) . . ?
C12 C11 C15 107.2(3) . . ?
C13 C11 C15 109.4(2) . . ?
O6 C12 N3 120.3(2) . . ?
O6 C12 C11 118.1(2) . . ?
N3 C12 C11 121.6(2) . . ?
C14 C13 C11 113.2(3) . . ?
C14 C13 H13A 108.9 . . ?
C11 C13 H13A 108.9 . . ?
C14 C13 H13B 108.9 . . ?
C11 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C11 114.7(3) . . ?
C16 C15 H15A 108.6 . . ?
C11 C15 H15A 108.6 . . ?
C16 C15 H15B 108.6 . . ?
C11 C15 H15B 108.6 . . ?
H15A C15 H15B 107.6 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C4 N1 C1 121.8(2) . . ?
C4 N1 Ag1 121.99(16) . . ?
C1 N1 Ag1 114.82(18) . . ?
C2 N2 C1 126.1(2) . . ?
C2 N2 H2 117(2) . . ?
C1 N2 H2 117(3) . . ?
C12 N3 C9 121.9(2) . . ?
C12 N3 Ag1 122.40(16) . . ?
C9 N3 Ag1 115.38(15) . . ?
C10 N4 C9 126.1(2) . . ?
C10 N4 H4 116.9 . . ?
C9 N4 H4 116.9 . . ?
N5 C17 C18 121.9(2) . . ?
N5 C17 N7 118.7(2) . . ?
C18 C17 N7 119.4(2) . . ?
C19 C18 C17 118.7(3) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C18 C19 C20 119.7(3) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C21 C20 C19 118.9(3) . . ?
C21 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
C20 C21 N5 122.1(3) . . ?
C20 C21 H21 119.0 . . ?
N5 C21 H21 119.0 . . ?
N6 C22 C23 122.5(2) . . ?
N6 C22 H22 118.8 . . ?
C23 C22 H22 118.8 . . ?
C22 C23 C24 118.7(3) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 H23 120.6 . . ?
C25 C24 C23 119.3(3) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 120.0(2) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
N6 C26 N7 119.4(2) . . ?
N6 C26 C25 120.5(2) . . ?
N7 C26 C25 120.1(2) . . ?
C17 N5 C21 118.0(2) . . ?
C17 N5 Pt1 119.93(15) . . ?
C21 N5 Pt1 121.85(17) . . ?
C26 N6 C22 118.7(2) . . ?
C26 N6 Pt1 119.98(16) . . ?
C22 N6 Pt1 121.25(16) . . ?
C26 N7 C17 122.3(2) . . ?
C26 N7 H7 110.6(19) . . ?
C17 N7 H7 113.4(18) . . ?
H11W O1W H12W 108(3) . . ?
H21W O2W H22W 106(3) . . ?
N3 Ag1 N1 172.91(8) . . ?
N5 Pt1 N5 180.00(11) . 2_666 ?
N5 Pt1 N6 85.76(8) . . ?
N5 Pt1 N6 94.24(8) 2_666 . ?
N5 Pt1 N6 94.24(8) . 2_666 ?
N5 Pt1 N6 85.76(8) 2_666 2_666 ?
N6 Pt1 N6 180.0 . 2_666 ?


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
O2 C2 C3 C5 60.3(4) . . . . ?
N2 C2 C3 C5 -119.4(3) . . . . ?
O2 C2 C3 C4 -177.6(3) . . . . ?
N2 C2 C3 C4 2.7(4) . . . . ?
O2 C2 C3 C7 -59.2(4) . . . . ?
N2 C2 C3 C7 121.1(3) . . . . ?
C2 C3 C4 O3 176.0(2) . . . . ?
C5 C3 C4 O3 -62.8(4) . . . . ?
C7 C3 C4 O3 57.0(3) . . . . ?
C2 C3 C4 N1 -3.0(4) . . . . ?
C5 C3 C4 N1 118.2(3) . . . . ?
C7 C3 C4 N1 -122.0(3) . . . . ?
C2 C3 C5 C6 55.1(4) . . . . ?
C4 C3 C5 C6 -69.6(4) . . . . ?
C7 C3 C5 C6 172.8(3) . . . . ?
C2 C3 C7 C8 -60.8(3) . . . . ?
C5 C3 C7 C8 -178.7(3) . . . . ?
C4 C3 C7 C8 62.0(3) . . . . ?
O5 C10 C11 C12 172.9(3) . . . . ?
N4 C10 C11 C12 -9.5(4) . . . . ?
O5 C10 C11 C13 49.2(4) . . . . ?
N4 C10 C11 C13 -133.1(3) . . . . ?
O5 C10 C11 C15 -68.8(4) . . . . ?
N4 C10 C11 C15 108.8(3) . . . . ?
C10 C11 C12 O6 -172.6(3) . . . . ?
C13 C11 C12 O6 -50.0(4) . . . . ?
C15 C11 C12 O6 69.2(3) . . . . ?
C10 C11 C12 N3 8.7(4) . . . . ?
C13 C11 C12 N3 131.3(3) . . . . ?
C15 C11 C12 N3 -109.5(3) . . . . ?
C10 C11 C13 C14 64.9(4) . . . . ?
C12 C11 C13 C14 -60.8(4) . . . . ?
C15 C11 C13 C14 -178.6(3) . . . . ?
C10 C11 C15 C16 -57.9(4) . . . . ?
C12 C11 C15 C16 64.6(4) . . . . ?
C13 C11 C15 C16 -175.4(3) . . . . ?
O3 C4 N1 C1 -177.8(3) . . . . ?
C3 C4 N1 C1 1.2(4) . . . . ?
O3 C4 N1 Ag1 -11.7(4) . . . . ?
C3 C4 N1 Ag1 167.28(18) . . . . ?
O1 C1 N1 C4 -179.5(3) . . . . ?
N2 C1 N1 C4 1.1(5) . . . . ?
O1 C1 N1 Ag1 13.5(5) . . . . ?
N2 C1 N1 Ag1 -165.9(3) . . . . ?
O2 C2 N2 C1 179.6(3) . . . . ?
C3 C2 N2 C1 -0.7(5) . . . . ?
O1 C1 N2 C2 179.2(4) . . . . ?
N1 C1 N2 C2 -1.4(5) . . . . ?
O6 C12 N3 C9 178.5(3) . . . . ?
C11 C12 N3 C9 -2.9(4) . . . . ?
O6 C12 N3 Ag1 -7.8(4) . . . . ?
C11 C12 N3 Ag1 170.79(19) . . . . ?
O4 C9 N3 C12 178.7(3) . . . . ?
N4 C9 N3 C12 -2.3(4) . . . . ?
O4 C9 N3 Ag1 4.6(3) . . . . ?
N4 C9 N3 Ag1 -176.43(19) . . . . ?
O5 C10 N4 C9 -177.0(3) . . . . ?
C11 C10 N4 C9 5.3(5) . . . . ?
O4 C9 N4 C10 180.0(3) . . . . ?
N3 C9 N4 C10 1.0(4) . . . . ?
N5 C17 C18 C19 -6.6(4) . . . . ?
N7 C17 C18 C19 172.7(3) . . . . ?
C17 C18 C19 C20 -0.5(4) . . . . ?
C18 C19 C20 C21 4.5(5) . . . . ?
C19 C20 C21 N5 -1.9(5) . . . . ?
N6 C22 C23 C24 0.0(5) . . . . ?
C22 C23 C24 C25 -2.7(5) . . . . ?
C23 C24 C25 C26 1.1(5) . . . . ?
C24 C25 C26 N6 3.3(4) . . . . ?
C24 C25 C26 N7 -176.8(3) . . . . ?
C18 C17 N5 C21 9.1(4) . . . . ?
N7 C17 N5 C21 -170.2(2) . . . . ?
C18 C17 N5 Pt1 -165.5(2) . . . . ?
N7 C17 N5 Pt1 15.2(3) . . . . ?
C20 C21 N5 C17 -4.8(4) . . . . ?
C20 C21 N5 Pt1 169.7(2) . . . . ?
N7 C26 N6 C22 174.1(2) . . . . ?
C25 C26 N6 C22 -5.9(3) . . . . ?
N7 C26 N6 Pt1 -8.0(3) . . . . ?
C25 C26 N6 Pt1 171.98(18) . . . . ?
C23 C22 N6 C26 4.3(4) . . . . ?
C23 C22 N6 Pt1 -173.5(2) . . . . ?
N6 C26 N7 C17 -44.9(3) . . . . ?
C25 C26 N7 C17 135.2(2) . . . . ?
N5 C17 N7 C26 40.6(3) . . . . ?
C18 C17 N7 C26 -138.7(3) . . . . ?
C17 N5 Pt1 N6 -45.94(19) . . . . ?
C21 N5 Pt1 N6 139.7(2) . . . . ?
C17 N5 Pt1 N6 134.06(19) . . . 2_666 ?
C21 N5 Pt1 N6 -40.3(2) . . . 2_666 ?
C26 N6 Pt1 N5 42.10(17) . . . . ?
C22 N6 Pt1 N5 -140.09(19) . . . . ?
C26 N6 Pt1 N5 -137.90(17) . . . 2_666 ?
C22 N6 Pt1 N5 39.91(19) . . . 2_666 ?


loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 O1 0.848(18) 2.00(2) 2.831(3) 168(4) 2_557
N4 H4 O3 0.86 2.00 2.812(3) 158.0 2_566
N7 H7 O1W 0.817(16) 2.040(17) 2.851(3) 172(2) 2_666
O1W H11W O2W 0.818(18) 1.956(19) 2.772(5) 175(5) .
O1W H12W O2 0.827(18) 1.963(19) 2.780(3) 169(4) 1_564
O2W H21W O6 0.874(19) 2.04(3) 2.878(5) 159(7) 2_566
O2W H22W O6 0.87(2) 2.09(4) 2.876(4) 150(7) 1_554

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.054
