# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_PtPd_Konno
_database_code_depnum_ccdc_archive 'CCDC 1514220'
_audit_update_record             
;
2016-11-02 deposited with the CCDC.
2016-11-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H52 Cl4 N8 O8 Pd2 Pt2 S4, 6.5(O)'
_chemical_formula_sum            'C20 H52 Cl4 N8 O14.50 Pd2 Pt2 S4'
_chemical_formula_weight         1509.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

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

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

_cell_length_a                   16.407(4)
_cell_length_b                   23.902(9)
_cell_length_c                   14.901(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.206(17)
_cell_angle_gamma                90
_cell_volume                     5689(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    251
_cell_measurement_theta_min      5.86
_cell_measurement_theta_max      27.43

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_F_000             2896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    5.910
_shelx_estimated_absorpt_T_min   0.384
_shelx_estimated_absorpt_T_max   0.471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.105
_exptl_absorpt_correction_T_max  0.182
_exptl_absorpt_process_details   'CrystalClear (Rigaku, ????)'

_exptl_special_details           
;
 ?
;
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.00
_diffrn_reflns_number            22339
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.052
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_point_group_measured_fraction_full 0.960
_reflns_number_total             12428
_reflns_number_gt                11868
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.862
_reflns_Friedel_fraction_max     0.902
_reflns_Friedel_fraction_full    0.922

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

_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'

_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'

_computing_publication_material  
;Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0599P)²+7.2795P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 5042 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.014(3)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         12428
_refine_ls_number_parameters     497
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0324
_refine_ls_wR_factor_ref         0.0998
_refine_ls_wR_factor_gt          0.0989
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.69944(2) 0.55712(2) 0.73736(2) 0.02181(10) Uani 1 1 d . . . . .
Pt2 Pt 0.82352(2) 0.66697(2) 0.75118(2) 0.02114(10) Uani 1 1 d . . . . .
Pd3 Pd 0.93118(5) 0.51860(3) 0.77781(5) 0.02233(16) Uani 1 1 d . . . . .
Pd4 Pd 0.59014(4) 0.70096(3) 0.73910(5) 0.01993(16) Uani 1 1 d . . . . .
S5 S 0.70191(15) 0.70974(10) 0.67311(16) 0.0214(5) Uani 1 1 d . . . . .
C4 C 1.0540(7) 0.6334(6) 0.7421(8) 0.040(3) Uani 1 1 d . . . . .
H1 H 1.0320 0.6691 0.7144 0.060 Uiso 1 1 calc R U . . .
H2 H 1.0271 0.6025 0.7031 0.060 Uiso 1 1 calc R U . . .
H3 H 1.1146 0.6320 0.7474 0.060 Uiso 1 1 calc R U . . .
Cl0 Cl 0.9135(7) 0.7884(5) 0.9572(7) 0.086(3) Uani 0.5 1 d . . P . .
S21 S 0.61984(15) 0.61624(10) 0.80511(16) 0.0211(5) Uani 1 1 d . . . . .
S19 S 0.80284(16) 0.51291(11) 0.68000(18) 0.0266(5) Uani 1 1 d . . . . .
S20 S 0.92568(15) 0.60741(10) 0.83115(17) 0.0231(5) Uani 1 1 d . . . . .
C5 C 1.0357(6) 0.6281(5) 0.8378(7) 0.026(2) Uani 1 1 d . . . . .
C8 C 0.5129(6) 0.5903(5) 0.7992(8) 0.032(2) Uani 1 1 d . . . . .
N4 N 0.7542(6) 0.5327(4) 0.8698(6) 0.030(2) Uani 1 1 d . . . . .
H4A H 0.7193 0.5089 0.8906 0.045 Uiso 1 1 calc R U . . .
H4B H 0.7641 0.5633 0.9069 0.045 Uiso 1 1 calc R U . . .
H4C H 0.8034 0.5150 0.8704 0.045 Uiso 1 1 calc R U . . .
N2 N 0.8052(6) 0.6920(4) 0.8774(6) 0.0291(19) Uani 1 1 d . . . . .
H2A H 0.8373 0.7226 0.8972 0.044 Uiso 1 1 calc R U . . .
H2B H 0.8198 0.6637 0.9189 0.044 Uiso 1 1 calc R U . . .
H2C H 0.7503 0.7007 0.8720 0.044 Uiso 1 1 calc R U . . .
N5 N 0.6383(6) 0.5763(4) 0.6039(5) 0.0279(19) Uani 1 1 d . . . . .
H5A H 0.6028 0.5480 0.5804 0.042 Uiso 1 1 calc R U . . .
H5B H 0.6766 0.5809 0.5688 0.042 Uiso 1 1 calc R U . . .
H5C H 0.6087 0.6085 0.6037 0.042 Uiso 1 1 calc R U . . .
O0 O 1.2137(5) 0.6150(4) 0.9762(6) 0.045(2) Uani 1 1 d . . . . .
O4 O 0.6138(6) 0.8883(3) 0.5422(6) 0.046(2) Uani 1 1 d . . . . .
H29 H 0.6272 0.8629 0.5094 0.069 Uiso 1 1 calc R U . . .
N6 N 0.5625(5) 0.7823(4) 0.6911(7) 0.031(2) Uani 1 1 d . . . . .
H6A H 0.5081 0.7835 0.6596 0.037 Uiso 1 1 calc R U . . .
H6B H 0.5678 0.8055 0.7406 0.037 Uiso 1 1 calc R U . . .
N0 N 0.9387(6) 0.4338(4) 0.7537(7) 0.034(2) Uani 1 1 d . . . . .
H0A H 0.9913 0.4256 0.7476 0.041 Uiso 1 1 calc R U . . .
H0B H 0.9299 0.4147 0.8035 0.041 Uiso 1 1 calc R U . . .
N1 N 1.0572(5) 0.5248(4) 0.8449(6) 0.0258(18) Uani 1 1 d . . . . .
H1A H 1.0690 0.4969 0.8873 0.031 Uiso 1 1 calc R U . . .
H1B H 1.0885 0.5187 0.8027 0.031 Uiso 1 1 calc R U . . .
N7 N 0.4787(6) 0.6925(4) 0.7842(7) 0.033(2) Uani 1 1 d . . . . .
H7A H 0.4737 0.7223 0.8204 0.040 Uiso 1 1 calc R U . . .
H7B H 0.4349 0.6937 0.7341 0.040 Uiso 1 1 calc R U . . .
O1 O 1.2148(5) 0.5599(5) 0.8565(6) 0.052(2) Uani 1 1 d . . . . .
H33 H 1.2377 0.5307 0.8817 0.078 Uiso 1 1 calc R U . . .
N3 N 0.8488(6) 0.6464(5) 0.6271(6) 0.042(3) Uani 1 1 d . . . . .
H3A H 0.8731 0.6760 0.6052 0.063 Uiso 1 1 calc R U . . .
H3B H 0.8003 0.6373 0.5864 0.063 Uiso 1 1 calc R U . . .
H3C H 0.8843 0.6166 0.6346 0.063 Uiso 1 1 calc R U . . .
C10 C 0.7061(6) 0.7875(4) 0.6681(8) 0.028(2) Uani 1 1 d . . . . .
C11 C 0.6140(6) 0.8037(4) 0.6322(7) 0.027(2) Uani 1 1 d . . . . .
H4 H 0.5943 0.7857 0.5705 0.032 Uiso 1 1 calc R U . . .
O5 O 0.5800(6) 0.8939(3) 0.6742(7) 0.043(2) Uani 1 1 d . . . . .
O2 O 0.8777(6) 0.3271(3) 0.5895(6) 0.047(2) Uani 1 1 d . . . . .
H31 H 0.8803 0.2921 0.5954 0.071 Uiso 1 1 calc R U . . .
C0 C 0.7554(8) 0.4118(5) 0.7537(9) 0.037(3) Uani 1 1 d . . . . .
H5 H 0.6981 0.4253 0.7489 0.055 Uiso 1 1 calc R U . . .
H6 H 0.7912 0.4248 0.8119 0.055 Uiso 1 1 calc R U . . .
H7 H 0.7555 0.3708 0.7520 0.055 Uiso 1 1 calc R U . . .
C9 C 0.4720(7) 0.6403(5) 0.8367(9) 0.037(3) Uani 1 1 d . . . . .
H8 H 0.5043 0.6467 0.9014 0.044 Uiso 1 1 calc R U . . .
C6 C 1.0845(6) 0.5782(4) 0.8921(7) 0.025(2) Uani 1 1 d . . . . .
H9 H 1.0690 0.5767 0.9532 0.030 Uiso 1 1 calc R U . . .
C7 C 1.1786(7) 0.5850(5) 0.9113(7) 0.031(2) Uani 1 1 d . . . . .
C1 C 0.7893(6) 0.4351(4) 0.6714(8) 0.029(2) Uani 1 1 d . . . . .
C12 C 0.6017(6) 0.8666(5) 0.6185(8) 0.032(2) Uani 1 1 d . . . . .
O3 O 0.8877(6) 0.3238(4) 0.7393(6) 0.050(2) Uani 1 1 d . . . . .
C3 C 0.8808(7) 0.3491(5) 0.6661(10) 0.041(3) Uani 1 1 d . . . . .
C2 C 0.8771(7) 0.4142(5) 0.6696(8) 0.032(2) Uani 1 1 d . . . . .
H10 H 0.8933 0.4298 0.6139 0.039 Uiso 1 1 calc R U . . .
Cl2 Cl 0.5000 0.6819(2) 0.5000 0.087(3) Uani 1 2 d S T P . .
Cl1 Cl 1.0000 0.9818(2) 0.5000 0.0732(19) Uani 1 2 d S T P . .
Cl3 Cl 0.5000 0.7485(3) 1.0000 0.0763(17) Uani 1 2 d S T P . .
C16 C 0.7628(7) 0.8024(6) 0.6022(10) 0.049(4) Uani 1 1 d . . . . .
H11 H 0.7543 0.8417 0.5836 0.074 Uiso 1 1 calc R U . . .
H12 H 0.7487 0.7785 0.5474 0.074 Uiso 1 1 calc R U . . .
H13 H 0.8215 0.7966 0.6336 0.074 Uiso 1 1 calc R U . . .
O6 O 0.3676(7) 0.5975(7) 0.9009(10) 0.098(4) Uani 1 1 d . U . . .
H32 H 0.3248 0.5784 0.8783 0.146 Uiso 1 1 calc R U . . .
O7 O 0.3235(6) 0.6502(6) 0.7787(11) 0.090(5) Uani 1 1 d . . . . .
C13 C 0.5201(9) 0.5401(5) 0.8587(10) 0.050(4) Uani 1 1 d . . . . .
H14 H 0.4738 0.5395 0.8901 0.075 Uiso 1 1 calc R U . . .
H15 H 0.5735 0.5411 0.9046 0.075 Uiso 1 1 calc R U . . .
H16 H 0.5179 0.5064 0.8207 0.075 Uiso 1 1 calc R U . . .
C14 C 0.4675(10) 0.5768(6) 0.7028(8) 0.053(4) Uani 1 1 d . . . . .
H17 H 0.4592 0.6111 0.6659 0.079 Uiso 1 1 calc R U . . .
H18 H 0.4131 0.5602 0.7035 0.079 Uiso 1 1 calc R U . . .
H19 H 0.5006 0.5501 0.6759 0.079 Uiso 1 1 calc R U . . .
C19 C 1.0521(9) 0.6817(5) 0.8914(9) 0.043(3) Uani 1 1 d . . . . .
H20 H 1.1125 0.6888 0.9086 0.065 Uiso 1 1 calc R U . . .
H21 H 1.0303 0.6787 0.9472 0.065 Uiso 1 1 calc R U . . .
H22 H 1.0241 0.7127 0.8533 0.065 Uiso 1 1 calc R U . . .
C18 C 0.7307(8) 0.4249(5) 0.5764(10) 0.046(3) Uani 1 1 d . . . . .
H23 H 0.7368 0.3862 0.5573 0.069 Uiso 1 1 calc R U . . .
H24 H 0.7454 0.4506 0.5312 0.069 Uiso 1 1 calc R U . . .
H25 H 0.6726 0.4315 0.5802 0.069 Uiso 1 1 calc R U . . .
C17 C 0.7411(7) 0.8140(5) 0.7648(8) 0.037(3) Uani 1 1 d . . . . .
H26 H 0.8002 0.8039 0.7865 0.056 Uiso 1 1 calc R U . . .
H27 H 0.7093 0.7999 0.8083 0.056 Uiso 1 1 calc R U . . .
H28 H 0.7358 0.8548 0.7604 0.056 Uiso 1 1 calc R U . . .
C15 C 0.3805(8) 0.6331(8) 0.8405(16) 0.089(8) Uani 1 1 d . U . . .
O9 O 0.1294(9) 0.2098(6) 0.3985(9) 0.086(4) Uiso 1 1 d . . . . .
O10 O 0.2237(8) 0.1210(6) 0.4608(8) 0.080(4) Uiso 1 1 d . . . . .
Cl4 Cl 0.1875(10) 0.2126(9) -0.0051(14) 0.095(6) Uani 0.3 1 d . . P . .
Cl5 Cl 0.0796(15) 0.3375(9) 0.8792(14) 0.149(9) Uani 0.4 1 d . . P . .
Cl6 Cl 0.2473(12) 0.2600(7) 0.229(2) 0.136(11) Uani 0.3 1 d . . P . .
Cl7 Cl 0.0945(4) 0.4482(3) 0.0219(4) 0.0918(15) Uani 1 1 d . . . . .
O16 O 0.1799(19) 0.9585(12) 1.044(2) 0.199(11) Uiso 1 1 d . . . . .
O20 O 0.251(2) 0.0196(18) 0.332(3) 0.277(18) Uiso 1 1 d . . . . .
O18 O 0.440(3) 0.236(2) 1.540(3) 0.150(15) Uiso 0.5 1 d . . P A 1
O27 O 0.491(3) 0.378(3) 0.302(3) 0.37(3) Uiso 1 1 d . . . . .
O28 O 0.2933(17) 0.3034(13) 1.0700(19) 0.196(11) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 N4 2.057(8) . ?
Pt1 N5 2.064(8) . ?
Pt1 S21 2.308(2) . ?
Pt1 S19 2.321(3) . ?
Pt2 N3 2.045(9) . ?
Pt2 N2 2.061(9) . ?
Pt2 S5 2.306(2) . ?
Pt2 S20 2.312(2) . ?
Pd3 N0 2.067(9) . ?
Pd3 N1 2.086(8) . ?
Pd3 S19 2.275(3) . ?
Pd3 S20 2.276(3) . ?
Pd4 N6 2.086(8) . ?
Pd4 N7 2.097(9) . ?
Pd4 S21 2.255(2) . ?
Pd4 S5 2.280(3) . ?
S5 C10 1.862(11) . ?
C4 C5 1.528(15) . ?
C4 H1 0.9800 . ?
C4 H2 0.9800 . ?
C4 H3 0.9800 . ?
S21 C8 1.843(10) . ?
S19 C1 1.873(11) . ?
S20 C5 1.852(10) . ?
C5 C19 1.500(15) . ?
C5 C6 1.557(14) . ?
C8 C13 1.481(15) . ?
C8 C14 1.494(17) . ?
C8 C9 1.537(17) . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N4 H4C 0.9100 . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 H2C 0.9100 . ?
N5 H5A 0.9100 . ?
N5 H5B 0.9100 . ?
N5 H5C 0.9100 . ?
O0 C7 1.236(14) . ?
O4 C12 1.305(14) . ?
O4 H29 0.8400 . ?
N6 C11 1.443(13) . ?
N6 H6A 0.9100 . ?
N6 H6B 0.9100 . ?
N0 C2 1.495(14) . ?
N0 H0A 0.9100 . ?
N0 H0B 0.9100 . ?
N1 C6 1.475(13) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N7 C9 1.490(15) . ?
N7 H7A 0.9100 . ?
N7 H7B 0.9100 . ?
O1 C7 1.265(15) . ?
O1 H33 0.8400 . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N3 H3C 0.9100 . ?
C10 C11 1.533(14) . ?
C10 C16 1.541(16) . ?
C10 C17 1.558(15) . ?
C11 C12 1.525(16) . ?
C11 H4 1.0000 . ?
O5 C12 1.173(15) . ?
O2 C3 1.246(15) . ?
O2 H31 0.8400 . ?
C0 C1 1.561(17) . ?
C0 H5 0.9800 . ?
C0 H6 0.9800 . ?
C0 H7 0.9800 . ?
C9 C15 1.525(16) . ?
C9 H8 1.0000 . ?
C6 C7 1.513(14) . ?
C6 H9 1.0000 . ?
C1 C2 1.530(14) . ?
C1 C18 1.538(16) . ?
O3 C3 1.229(17) . ?
C3 C2 1.559(16) . ?
C2 H10 1.0000 . ?
C16 H11 0.9800 . ?
C16 H12 0.9800 . ?
C16 H13 0.9800 . ?
O6 C15 1.291(19) . ?
O6 H32 0.8400 . ?
O7 C15 1.223(18) . ?
C13 H14 0.9800 . ?
C13 H15 0.9800 . ?
C13 H16 0.9800 . ?
C14 H17 0.9800 . ?
C14 H18 0.9800 . ?
C14 H19 0.9800 . ?
C19 H20 0.9800 . ?
C19 H21 0.9800 . ?
C19 H22 0.9800 . ?
C18 H23 0.9800 . ?
C18 H24 0.9800 . ?
C18 H25 0.9800 . ?
C17 H26 0.9800 . ?
C17 H27 0.9800 . ?
C17 H28 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Pt1 N5 175.5(4) . . ?
N4 Pt1 S21 85.5(3) . . ?
N5 Pt1 S21 95.0(3) . . ?
N4 Pt1 S19 91.6(3) . . ?
N5 Pt1 S19 88.9(3) . . ?
S21 Pt1 S19 166.98(9) . . ?
N3 Pt2 N2 175.8(4) . . ?
N3 Pt2 S5 89.0(3) . . ?
N2 Pt2 S5 92.4(3) . . ?
N3 Pt2 S20 92.6(3) . . ?
N2 Pt2 S20 87.0(3) . . ?
S5 Pt2 S20 167.13(9) . . ?
N0 Pd3 N1 93.5(3) . . ?
N0 Pd3 S19 85.0(3) . . ?
N1 Pd3 S19 169.2(2) . . ?
N0 Pd3 S20 169.7(3) . . ?
N1 Pd3 S20 83.1(3) . . ?
S19 Pd3 S20 100.07(9) . . ?
N6 Pd4 N7 93.6(4) . . ?
N6 Pd4 S21 174.3(3) . . ?
N7 Pd4 S21 83.7(3) . . ?
N6 Pd4 S5 84.2(2) . . ?
N7 Pd4 S5 173.3(3) . . ?
S21 Pd4 S5 98.97(9) . . ?
C10 S5 Pd4 98.6(4) . . ?
C10 S5 Pt2 115.3(3) . . ?
Pd4 S5 Pt2 115.47(10) . . ?
C5 C4 H1 109.5 . . ?
C5 C4 H2 109.5 . . ?
H1 C4 H2 109.5 . . ?
C5 C4 H3 109.5 . . ?
H1 C4 H3 109.5 . . ?
H2 C4 H3 109.5 . . ?
C8 S21 Pd4 99.9(3) . . ?
C8 S21 Pt1 113.6(4) . . ?
Pd4 S21 Pt1 116.52(11) . . ?
C1 S19 Pd3 100.4(3) . . ?
C1 S19 Pt1 113.1(4) . . ?
Pd3 S19 Pt1 112.60(11) . . ?
C5 S20 Pd3 98.8(4) . . ?
C5 S20 Pt2 116.5(3) . . ?
Pd3 S20 Pt2 118.45(10) . . ?
C19 C5 C4 112.1(10) . . ?
C19 C5 C6 111.7(8) . . ?
C4 C5 C6 111.1(9) . . ?
C19 C5 S20 108.1(9) . . ?
C4 C5 S20 111.6(7) . . ?
C6 C5 S20 101.7(7) . . ?
C13 C8 C14 110.7(10) . . ?
C13 C8 C9 113.2(11) . . ?
C14 C8 C9 110.8(11) . . ?
C13 C8 S21 107.4(8) . . ?
C14 C8 S21 112.2(9) . . ?
C9 C8 S21 102.2(7) . . ?
Pt1 N4 H4A 109.5 . . ?
Pt1 N4 H4B 109.5 . . ?
H4A N4 H4B 109.5 . . ?
Pt1 N4 H4C 109.5 . . ?
H4A N4 H4C 109.5 . . ?
H4B N4 H4C 109.5 . . ?
Pt2 N2 H2A 109.5 . . ?
Pt2 N2 H2B 109.5 . . ?
H2A N2 H2B 109.5 . . ?
Pt2 N2 H2C 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
Pt1 N5 H5A 109.5 . . ?
Pt1 N5 H5B 109.5 . . ?
H5A N5 H5B 109.5 . . ?
Pt1 N5 H5C 109.5 . . ?
H5A N5 H5C 109.5 . . ?
H5B N5 H5C 109.5 . . ?
C12 O4 H29 109.5 . . ?
C11 N6 Pd4 115.3(7) . . ?
C11 N6 H6A 108.5 . . ?
Pd4 N6 H6A 108.5 . . ?
C11 N6 H6B 108.5 . . ?
Pd4 N6 H6B 108.5 . . ?
H6A N6 H6B 107.5 . . ?
C2 N0 Pd3 113.4(6) . . ?
C2 N0 H0A 108.9 . . ?
Pd3 N0 H0A 108.9 . . ?
C2 N0 H0B 108.9 . . ?
Pd3 N0 H0B 108.9 . . ?
H0A N0 H0B 107.7 . . ?
C6 N1 Pd3 116.8(6) . . ?
C6 N1 H1A 108.1 . . ?
Pd3 N1 H1A 108.1 . . ?
C6 N1 H1B 108.1 . . ?
Pd3 N1 H1B 108.1 . . ?
H1A N1 H1B 107.3 . . ?
C9 N7 Pd4 115.0(7) . . ?
C9 N7 H7A 108.5 . . ?
Pd4 N7 H7A 108.5 . . ?
C9 N7 H7B 108.5 . . ?
Pd4 N7 H7B 108.5 . . ?
H7A N7 H7B 107.5 . . ?
C7 O1 H33 109.5 . . ?
Pt2 N3 H3A 109.5 . . ?
Pt2 N3 H3B 109.5 . . ?
H3A N3 H3B 109.5 . . ?
Pt2 N3 H3C 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
C11 C10 C16 114.2(9) . . ?
C11 C10 C17 110.2(9) . . ?
C16 C10 C17 110.3(10) . . ?
C11 C10 S5 102.9(7) . . ?
C16 C10 S5 106.8(9) . . ?
C17 C10 S5 112.1(7) . . ?
N6 C11 C12 110.7(9) . . ?
N6 C11 C10 111.5(8) . . ?
C12 C11 C10 112.6(9) . . ?
N6 C11 H4 107.3 . . ?
C12 C11 H4 107.3 . . ?
C10 C11 H4 107.3 . . ?
C3 O2 H31 109.5 . . ?
C1 C0 H5 109.5 . . ?
C1 C0 H6 109.5 . . ?
H5 C0 H6 109.5 . . ?
C1 C0 H7 109.5 . . ?
H5 C0 H7 109.5 . . ?
H6 C0 H7 109.5 . . ?
N7 C9 C15 107.8(10) . . ?
N7 C9 C8 111.7(9) . . ?
C15 C9 C8 116.2(13) . . ?
N7 C9 H8 106.9 . . ?
C15 C9 H8 106.9 . . ?
C8 C9 H8 106.9 . . ?
N1 C6 C7 111.7(9) . . ?
N1 C6 C5 110.5(8) . . ?
C7 C6 C5 113.4(9) . . ?
N1 C6 H9 107.0 . . ?
C7 C6 H9 107.0 . . ?
C5 C6 H9 107.0 . . ?
O0 C7 O1 125.1(10) . . ?
O0 C7 C6 119.0(10) . . ?
O1 C7 C6 115.9(9) . . ?
C2 C1 C18 109.0(9) . . ?
C2 C1 C0 113.8(9) . . ?
C18 C1 C0 114.0(10) . . ?
C2 C1 S19 103.2(7) . . ?
C18 C1 S19 105.0(8) . . ?
C0 C1 S19 111.0(7) . . ?
O5 C12 O4 121.8(11) . . ?
O5 C12 C11 120.4(10) . . ?
O4 C12 C11 117.7(11) . . ?
O3 C3 O2 125.5(12) . . ?
O3 C3 C2 117.2(11) . . ?
O2 C3 C2 117.3(13) . . ?
N0 C2 C1 110.0(9) . . ?
N0 C2 C3 108.5(9) . . ?
C1 C2 C3 111.8(10) . . ?
N0 C2 H10 108.8 . . ?
C1 C2 H10 108.8 . . ?
C3 C2 H10 108.8 . . ?
C10 C16 H11 109.5 . . ?
C10 C16 H12 109.5 . . ?
H11 C16 H12 109.5 . . ?
C10 C16 H13 109.5 . . ?
H11 C16 H13 109.5 . . ?
H12 C16 H13 109.5 . . ?
C15 O6 H32 109.5 . . ?
C8 C13 H14 109.5 . . ?
C8 C13 H15 109.5 . . ?
H14 C13 H15 109.5 . . ?
C8 C13 H16 109.5 . . ?
H14 C13 H16 109.5 . . ?
H15 C13 H16 109.5 . . ?
C8 C14 H17 109.5 . . ?
C8 C14 H18 109.5 . . ?
H17 C14 H18 109.5 . . ?
C8 C14 H19 109.5 . . ?
H17 C14 H19 109.5 . . ?
H18 C14 H19 109.5 . . ?
C5 C19 H20 109.5 . . ?
C5 C19 H21 109.5 . . ?
H20 C19 H21 109.5 . . ?
C5 C19 H22 109.5 . . ?
H20 C19 H22 109.5 . . ?
H21 C19 H22 109.5 . . ?
C1 C18 H23 109.5 . . ?
C1 C18 H24 109.5 . . ?
H23 C18 H24 109.5 . . ?
C1 C18 H25 109.5 . . ?
H23 C18 H25 109.5 . . ?
H24 C18 H25 109.5 . . ?
C10 C17 H26 109.5 . . ?
C10 C17 H27 109.5 . . ?
H26 C17 H27 109.5 . . ?
C10 C17 H28 109.5 . . ?
H26 C17 H28 109.5 . . ?
H27 C17 H28 109.5 . . ?
O7 C15 O6 121.8(13) . . ?
O7 C15 C9 121.6(15) . . ?
O6 C15 C9 114.8(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
Pd3 S20 C5 C19 -167.8(7) . . . . ?
Pt2 S20 C5 C19 64.3(8) . . . . ?
Pd3 S20 C5 C4 68.5(8) . . . . ?
Pt2 S20 C5 C4 -59.5(9) . . . . ?
Pd3 S20 C5 C6 -50.1(6) . . . . ?
Pt2 S20 C5 C6 -178.0(5) . . . . ?
Pd4 S21 C8 C13 -167.4(8) . . . . ?
Pt1 S21 C8 C13 67.8(10) . . . . ?
Pd4 S21 C8 C14 70.8(9) . . . . ?
Pt1 S21 C8 C14 -54.1(10) . . . . ?
Pd4 S21 C8 C9 -48.0(8) . . . . ?
Pt1 S21 C8 C9 -172.8(6) . . . . ?
Pd4 S5 C10 C11 -44.6(7) . . . . ?
Pt2 S5 C10 C11 -168.2(5) . . . . ?
Pd4 S5 C10 C16 -165.2(7) . . . . ?
Pt2 S5 C10 C16 71.2(8) . . . . ?
Pd4 S5 C10 C17 73.8(8) . . . . ?
Pt2 S5 C10 C17 -49.8(9) . . . . ?
Pd4 N6 C11 C12 -167.6(7) . . . . ?
Pd4 N6 C11 C10 -41.5(11) . . . . ?
C16 C10 C11 N6 172.6(11) . . . . ?
C17 C10 C11 N6 -62.6(12) . . . . ?
S5 C10 C11 N6 57.2(10) . . . . ?
C16 C10 C11 C12 -62.3(14) . . . . ?
C17 C10 C11 C12 62.5(12) . . . . ?
S5 C10 C11 C12 -177.7(8) . . . . ?
Pd4 N7 C9 C15 -164.5(12) . . . . ?
Pd4 N7 C9 C8 -35.8(12) . . . . ?
C13 C8 C9 N7 170.4(10) . . . . ?
C14 C8 C9 N7 -64.5(12) . . . . ?
S21 C8 C9 N7 55.3(11) . . . . ?
C13 C8 C9 C15 -65.4(15) . . . . ?
C14 C8 C9 C15 59.6(15) . . . . ?
S21 C8 C9 C15 179.4(11) . . . . ?
Pd3 N1 C6 C7 -161.9(6) . . . . ?
Pd3 N1 C6 C5 -34.7(10) . . . . ?
C19 C5 C6 N1 171.0(10) . . . . ?
C4 C5 C6 N1 -62.9(11) . . . . ?
S20 C5 C6 N1 55.9(9) . . . . ?
C19 C5 C6 C7 -62.7(12) . . . . ?
C4 C5 C6 C7 63.3(12) . . . . ?
S20 C5 C6 C7 -177.8(7) . . . . ?
N1 C6 C7 O0 -154.3(10) . . . . ?
C5 C6 C7 O0 80.0(12) . . . . ?
N1 C6 C7 O1 27.6(14) . . . . ?
C5 C6 C7 O1 -98.1(12) . . . . ?
Pd3 S19 C1 C2 -38.7(8) . . . . ?
Pt1 S19 C1 C2 -158.9(6) . . . . ?
Pd3 S19 C1 C18 -152.8(7) . . . . ?
Pt1 S19 C1 C18 87.0(8) . . . . ?
Pd3 S19 C1 C0 83.6(7) . . . . ?
Pt1 S19 C1 C0 -36.6(8) . . . . ?
N6 C11 C12 O5 25.8(14) . . . . ?
C10 C11 C12 O5 -99.7(12) . . . . ?
N6 C11 C12 O4 -152.2(10) . . . . ?
C10 C11 C12 O4 82.3(12) . . . . ?
Pd3 N0 C2 C1 -50.1(12) . . . . ?
Pd3 N0 C2 C3 -172.7(8) . . . . ?
C18 C1 C2 N0 168.6(10) . . . . ?
C0 C1 C2 N0 -63.0(12) . . . . ?
S19 C1 C2 N0 57.4(11) . . . . ?
C18 C1 C2 C3 -70.8(13) . . . . ?
C0 C1 C2 C3 57.6(13) . . . . ?
S19 C1 C2 C3 178.0(9) . . . . ?
O3 C3 C2 N0 40.3(14) . . . . ?
O2 C3 C2 N0 -138.6(11) . . . . ?
O3 C3 C2 C1 -81.1(13) . . . . ?
O2 C3 C2 C1 99.9(13) . . . . ?
N7 C9 C15 O7 30(3) . . . . ?
C8 C9 C15 O7 -96(2) . . . . ?
N7 C9 C15 O6 -164.7(17) . . . . ?
C8 C9 C15 O6 69(2) . . . . ?

_refine_diff_density_max         3.182
_refine_diff_density_min         -0.931
_refine_diff_density_rms         0.177


####################################################################### 
# 
# 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_PtPdNi_Konno
_database_code_depnum_ccdc_archive 'CCDC 1514221'
_audit_update_record             
;
2016-11-02 deposited with the CCDC.
2016-11-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H48 Cl2 N8 Ni O12 Pd2 Pt2 S4, 14(O)'
_chemical_formula_sum            'C20 H48 Cl2 N8 Ni O26 Pd2 Pt2 S4'
_chemical_formula_weight         1677.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Pt Pt -1.7033 8.3905 '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'
C C 0.0033 0.0016 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

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

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

_cell_length_a                   22.503(3)
_cell_length_b                   9.0650(10)
_cell_length_c                   18.450(2)
_cell_angle_alpha                90
_cell_angle_beta                 119.332(8)
_cell_angle_gamma                90
_cell_volume                     3281.0(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    10811
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.54

_exptl_crystal_description       platelet
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_F_000             1612
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    5.342
_shelx_estimated_absorpt_T_min   0.617
_shelx_estimated_absorpt_T_max   0.856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku, ????)'
_exptl_absorpt_correction_T_min  0.367
_exptl_absorpt_correction_T_max  0.728

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.00
_diffrn_reflns_av_unetI/netI     0.0816
_diffrn_reflns_number            12826
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.003
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_point_group_measured_fraction_full 0.965
_reflns_number_total             7192
_reflns_number_gt                6107
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.804
_reflns_Friedel_fraction_max     0.910
_reflns_Friedel_fraction_full    0.928

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

The highest residual peak [3.99 e?/?3] is located 1.16 ? from the atom Pt1.
;

_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'

_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'

_computing_publication_material  
;Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0913P)²+28.2286P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2217 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.079(8)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         7192
_refine_ls_number_parameters     279
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0569
_refine_ls_wR_factor_ref         0.1658
_refine_ls_wR_factor_gt          0.1597
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.57460(3) 0.43968(6) 0.50190(3) 0.02405(18) Uani 1 1 d . . . . .
Pd0 Pd 0.41579(5) 0.4323(2) 0.28400(6) 0.0224(3) Uani 1 1 d . . . . .
S11 S 0.6062(2) 0.5604(4) 0.6260(3) 0.0262(9) Uani 1 1 d . . . . .
S9 S 0.5118(2) 0.3144(4) 0.3777(3) 0.0252(8) Uani 1 1 d . . . . .
N3 N 0.6006(7) 0.2351(15) 0.5574(10) 0.029(3) Uani 1 1 d . . . . .
H3A H 0.6409 0.2058 0.5617 0.044 Uiso 1 1 calc R U . . .
H3B H 0.5675 0.1688 0.5261 0.044 Uiso 1 1 calc R U . . .
H3C H 0.6049 0.2402 0.6091 0.044 Uiso 1 1 calc R U . . .
C1 C 0.4938(10) 0.2222(18) 0.2327(11) 0.031(4) Uani 1 1 d . . . . .
H1 H 0.4795 0.1283 0.2481 0.037 Uiso 1 1 calc R U . . .
N0 N 0.4354(8) 0.323(2) 0.1979(9) 0.038(4) Uani 1 1 d . . . . .
H0A H 0.3975 0.2715 0.1628 0.046 Uiso 1 1 calc R U . . .
H0B H 0.4423 0.3927 0.1671 0.046 Uiso 1 1 calc R U . . .
C0 C 0.5532(8) 0.2893(17) 0.3126(11) 0.028(4) Uani 1 1 d . . . . .
O0 O 0.4924(7) 0.2711(14) 0.1067(7) 0.034(3) Uani 1 1 d . . . . .
N2 N 0.5565(8) 0.6402(15) 0.4429(10) 0.035(4) Uani 1 1 d . . . . .
H2A H 0.5965 0.6899 0.4617 0.053 Uiso 1 1 calc R U . . .
H2B H 0.5275 0.6938 0.4536 0.053 Uiso 1 1 calc R U . . .
H2C H 0.5375 0.6257 0.3871 0.053 Uiso 1 1 calc R U . . .
O1 O 0.5540(8) 0.0807(16) 0.1791(9) 0.052(4) Uani 1 1 d . . . . .
C3 C 0.5172(9) 0.185(2) 0.1679(12) 0.033(4) Uani 1 1 d . . . . .
C6 C 0.5831(10) 0.427(3) 0.2975(12) 0.048(5) Uani 1 1 d . . . . .
H2 H 0.6200 0.4635 0.3505 0.072 Uiso 1 1 calc R U . . .
H3 H 0.5476 0.5024 0.2721 0.072 Uiso 1 1 calc R U . . .
H4 H 0.6012 0.4040 0.2601 0.072 Uiso 1 1 calc R U . . .
C5 C 0.6123(11) 0.166(3) 0.3617(14) 0.048(5) Uani 1 1 d . . . . .
H5 H 0.6484 0.1777 0.3470 0.072 Uiso 1 1 calc R U . . .
H6 H 0.5925 0.0671 0.3458 0.072 Uiso 1 1 calc R U . . .
H7 H 0.6316 0.1791 0.4218 0.072 Uiso 1 1 calc R U . . .
N4 N 0.3268(7) 0.5272(19) 0.1944(9) 0.036(4) Uani 1 1 d . . . . .
H4A H 0.3347 0.5686 0.1550 0.043 Uiso 1 1 calc R U . . .
H4B H 0.2951 0.4551 0.1694 0.043 Uiso 1 1 calc R U . . .
Ni0 Ni 0.5000 0.2540(4) 0.0000 0.0294(7) Uani 1 2 d S T P . .
O2 O 0.4213(6) 0.4122(18) -0.0506(8) 0.046(4) Uani 1 1 d . . . . .
O3 O 0.4293(6) 0.0835(14) -0.0464(9) 0.042(3) Uani 1 1 d . . . . .
Cl0 Cl 0.5000 0.9382(11) 0.5000 0.0452(13) Uani 1 2 d S T P . .
C8 C 0.2576(10) 0.4649(19) 0.2952(12) 0.036(5) Uani 1 1 d . . . . .
H8 H 0.2682 0.4242 0.3494 0.054 Uiso 1 1 calc R U . . .
H9 H 0.2656 0.3896 0.2629 0.054 Uiso 1 1 calc R U . . .
H10 H 0.2096 0.4953 0.2652 0.054 Uiso 1 1 calc R U . . .
C7 C 0.3013(9) 0.593(2) 0.3071(11) 0.032(4) Uani 1 1 d . . . . .
O4 O 0.1997(7) 0.8039(16) 0.1684(10) 0.051(4) Uani 1 1 d . . . . .
O5 O 0.1987(7) 0.6114(17) 0.0930(9) 0.045(3) Uani 1 1 d . . . . .
C10 C 0.2255(8) 0.696(2) 0.1576(11) 0.035(4) Uani 1 1 d . . . . .
C9 C 0.2974(9) 0.6464(19) 0.2280(11) 0.032(4) Uani 1 1 d . . . . .
H11 H 0.3281 0.7342 0.2426 0.039 Uiso 1 1 calc R U . . .
Cl1 Cl 0.1884(7) 0.3041(15) 0.4463(9) 0.029(3) Uani 0.3 1 d . . P A 1
Cl2 Cl 0.2379(12) 0.446(5) 0.5075(15) 0.049(5) Uani 0.2 1 d . . P B 2
C11 C 0.2825(10) 0.720(2) 0.3521(14) 0.047(5) Uani 1 1 d . . . . .
H12 H 0.2381 0.7627 0.3128 0.071 Uiso 1 1 calc R U . . .
H13 H 0.3174 0.7975 0.3712 0.071 Uiso 1 1 calc R U . . .
H14 H 0.2804 0.6790 0.3998 0.071 Uiso 1 1 calc R U . . .
O8 O 0.0832(11) 0.320(2) 0.2654(13) 0.085(6) Uiso 1 1 d . . . . .
O6 O 0.4130(11) 0.980(2) 0.3045(14) 0.094(7) Uiso 1 1 d . . . . .
O12 O 0.3733(13) -0.387(3) 0.0552(16) 0.111(8) Uiso 1 1 d . . . . .
O9 O 0.2597(12) 0.058(3) 0.2617(15) 0.105(7) Uiso 1 1 d . . . . .
O10 O 0.3265(16) 0.109(4) 0.0761(19) 0.139(10) Uiso 1 1 d . . . . .
O11 O 0.4633(13) -0.258(3) 0.2523(16) 0.109(8) Uiso 1 1 d . . . . .
O13 O 0.2360(17) 0.248(4) 0.126(2) 0.140(12) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 N2 2.055(13) . ?
Pt1 N3 2.060(14) . ?
Pt1 S11 2.313(4) . ?
Pt1 S9 2.317(4) . ?
Pd0 N4 2.058(14) . ?
Pd0 N0 2.092(15) . ?
Pd0 S9 2.268(4) . ?
Pd0 S11 2.271(4) 2_656 ?
S11 C7 1.852(18) 2_656 ?
S11 Pd0 2.271(4) 2_656 ?
S9 C0 1.859(17) . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N3 H3C 0.9100 . ?
C1 N0 1.47(2) . ?
C1 C0 1.55(2) . ?
C1 C3 1.56(2) . ?
C1 H1 1.0000 . ?
N0 H0A 0.9100 . ?
N0 H0B 0.9100 . ?
C0 C6 1.51(3) . ?
C0 C5 1.63(2) . ?
O0 C3 1.26(2) . ?
O0 Ni0 2.064(12) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 H2C 0.9100 . ?
O1 C3 1.21(2) . ?
C6 H2 0.9800 . ?
C6 H3 0.9800 . ?
C6 H4 0.9800 . ?
C5 H5 0.9800 . ?
C5 H6 0.9800 . ?
C5 H7 0.9800 . ?
N4 C9 1.55(2) . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
Ni0 O0 2.064(12) 2_655 ?
Ni0 O3 2.079(12) 2_655 ?
Ni0 O3 2.079(12) . ?
Ni0 O2 2.108(14) 2_655 ?
Ni0 O2 2.108(14) . ?
C8 C7 1.47(3) . ?
C8 H8 0.9800 . ?
C8 H9 0.9800 . ?
C8 H10 0.9800 . ?
C7 C9 1.50(3) . ?
C7 C11 1.59(3) . ?
C7 S11 1.852(18) 2_656 ?
O4 C10 1.20(2) . ?
O5 C10 1.29(2) . ?
C10 C9 1.57(2) . ?
C9 H11 1.0000 . ?
C11 H12 0.9800 . ?
C11 H13 0.9800 . ?
C11 H14 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Pt1 N3 173.9(6) . . ?
N2 Pt1 S11 89.5(5) . . ?
N3 Pt1 S11 93.4(4) . . ?
N2 Pt1 S9 92.5(5) . . ?
N3 Pt1 S9 86.4(4) . . ?
S11 Pt1 S9 162.58(15) . . ?
N4 Pd0 N0 94.1(6) . . ?
N4 Pd0 S9 176.3(5) . . ?
N0 Pd0 S9 83.1(4) . . ?
N4 Pd0 S11 84.2(4) . 2_656 ?
N0 Pd0 S11 177.3(5) . 2_656 ?
S9 Pd0 S11 98.72(15) . 2_656 ?
C7 S11 Pd0 99.9(6) 2_656 2_656 ?
C7 S11 Pt1 115.8(6) 2_656 . ?
Pd0 S11 Pt1 114.25(18) 2_656 . ?
C0 S9 Pd0 99.1(6) . . ?
C0 S9 Pt1 116.3(6) . . ?
Pd0 S9 Pt1 114.46(18) . . ?
Pt1 N3 H3A 109.5 . . ?
Pt1 N3 H3B 109.5 . . ?
H3A N3 H3B 109.5 . . ?
Pt1 N3 H3C 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
N0 C1 C0 109.9(13) . . ?
N0 C1 C3 111.5(14) . . ?
C0 C1 C3 110.9(15) . . ?
N0 C1 H1 108.1 . . ?
C0 C1 H1 108.1 . . ?
C3 C1 H1 108.1 . . ?
C1 N0 Pd0 116.1(10) . . ?
C1 N0 H0A 108.3 . . ?
Pd0 N0 H0A 108.3 . . ?
C1 N0 H0B 108.3 . . ?
Pd0 N0 H0B 108.3 . . ?
H0A N0 H0B 107.4 . . ?
C6 C0 C1 113.8(15) . . ?
C6 C0 C5 110.7(15) . . ?
C1 C0 C5 110.4(14) . . ?
C6 C0 S9 115.4(13) . . ?
C1 C0 S9 101.0(11) . . ?
C5 C0 S9 104.8(13) . . ?
C3 O0 Ni0 127.0(12) . . ?
Pt1 N2 H2A 109.5 . . ?
Pt1 N2 H2B 109.5 . . ?
H2A N2 H2B 109.5 . . ?
Pt1 N2 H2C 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
O1 C3 O0 127.4(18) . . ?
O1 C3 C1 119.9(17) . . ?
O0 C3 C1 112.6(16) . . ?
C0 C6 H2 109.5 . . ?
C0 C6 H3 109.5 . . ?
H2 C6 H3 109.5 . . ?
C0 C6 H4 109.5 . . ?
H2 C6 H4 109.5 . . ?
H3 C6 H4 109.5 . . ?
C0 C5 H5 109.5 . . ?
C0 C5 H6 109.5 . . ?
H5 C5 H6 109.5 . . ?
C0 C5 H7 109.5 . . ?
H5 C5 H7 109.5 . . ?
H6 C5 H7 109.5 . . ?
C9 N4 Pd0 114.1(10) . . ?
C9 N4 H4A 108.7 . . ?
Pd0 N4 H4A 108.7 . . ?
C9 N4 H4B 108.7 . . ?
Pd0 N4 H4B 108.7 . . ?
H4A N4 H4B 107.6 . . ?
O0 Ni0 O0 171.4(7) . 2_655 ?
O0 Ni0 O3 93.9(5) . 2_655 ?
O0 Ni0 O3 92.5(5) 2_655 2_655 ?
O0 Ni0 O3 92.5(5) . . ?
O0 Ni0 O3 93.9(5) 2_655 . ?
O3 Ni0 O3 83.9(7) 2_655 . ?
O0 Ni0 O2 88.3(5) . 2_655 ?
O0 Ni0 O2 85.8(5) 2_655 2_655 ?
O3 Ni0 O2 90.9(6) 2_655 2_655 ?
O3 Ni0 O2 174.8(6) . 2_655 ?
O0 Ni0 O2 85.8(5) . . ?
O0 Ni0 O2 88.3(5) 2_655 . ?
O3 Ni0 O2 174.8(6) 2_655 . ?
O3 Ni0 O2 90.9(6) . . ?
O2 Ni0 O2 94.3(8) 2_655 . ?
C7 C8 H8 109.5 . . ?
C7 C8 H9 109.5 . . ?
H8 C8 H9 109.5 . . ?
C7 C8 H10 109.5 . . ?
H8 C8 H10 109.5 . . ?
H9 C8 H10 109.5 . . ?
C8 C7 C9 113.2(16) . . ?
C8 C7 C11 108.8(16) . . ?
C9 C7 C11 111.7(16) . . ?
C8 C7 S11 115.2(13) . 2_656 ?
C9 C7 S11 102.1(12) . 2_656 ?
C11 C7 S11 105.5(12) . 2_656 ?
O4 C10 O5 126.3(17) . . ?
O4 C10 C9 119.0(18) . . ?
O5 C10 C9 114.7(17) . . ?
C7 C9 N4 109.5(14) . . ?
C7 C9 C10 116.4(15) . . ?
N4 C9 C10 109.9(15) . . ?
C7 C9 H11 106.9 . . ?
N4 C9 H11 106.9 . . ?
C10 C9 H11 106.9 . . ?
C7 C11 H12 109.5 . . ?
C7 C11 H13 109.5 . . ?
H12 C11 H13 109.5 . . ?
C7 C11 H14 109.5 . . ?
H12 C11 H14 109.5 . . ?
H13 C11 H14 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C0 C1 N0 Pd0 -39.3(19) . . . . ?
C3 C1 N0 Pd0 -162.7(12) . . . . ?
N0 C1 C0 C6 -66(2) . . . . ?
C3 C1 C0 C6 58(2) . . . . ?
N0 C1 C0 C5 168.8(15) . . . . ?
C3 C1 C0 C5 -67.4(19) . . . . ?
N0 C1 C0 S9 58.3(15) . . . . ?
C3 C1 C0 S9 -177.9(12) . . . . ?
Pd0 S9 C0 C6 73.5(13) . . . . ?
Pt1 S9 C0 C6 -49.7(14) . . . . ?
Pd0 S9 C0 C1 -49.8(10) . . . . ?
Pt1 S9 C0 C1 -172.9(8) . . . . ?
Pd0 S9 C0 C5 -164.5(11) . . . . ?
Pt1 S9 C0 C5 72.4(12) . . . . ?
Ni0 O0 C3 O1 5(3) . . . . ?
Ni0 O0 C3 C1 -173.1(11) . . . . ?
N0 C1 C3 O1 -163.8(18) . . . . ?
C0 C1 C3 O1 73(2) . . . . ?
N0 C1 C3 O0 15(2) . . . . ?
C0 C1 C3 O0 -108.3(17) . . . . ?
C8 C7 C9 N4 -65.6(19) . . . . ?
C11 C7 C9 N4 171.2(14) . . . . ?
S11 C7 C9 N4 58.8(15) 2_656 . . . ?
C8 C7 C9 C10 60(2) . . . . ?
C11 C7 C9 C10 -63(2) . . . . ?
S11 C7 C9 C10 -175.8(13) 2_656 . . . ?
Pd0 N4 C9 C7 -43.7(17) . . . . ?
Pd0 N4 C9 C10 -172.7(12) . . . . ?
O4 C10 C9 C7 66(2) . . . . ?
O5 C10 C9 C7 -111.5(19) . . . . ?
O4 C10 C9 N4 -168.5(18) . . . . ?
O5 C10 C9 N4 14(2) . . . . ?

_refine_diff_density_max         3.900
_refine_diff_density_min         -1.616
_refine_diff_density_rms         0.258



#===END


