# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_complex1
_audit_block_doi                 10.5517/ccdc.csd.cc1n441z
_database_code_depnum_ccdc_archive 'CCDC 1523310'
_audit_update_record             
;
2017-08-19 deposited with the CCDC.
2017-09-08 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         'C36 H38 Cl6 N6 Pd3 S2, 2(C2 H3 N)'
_chemical_formula_sum            'C40 H44 Cl6 N8 Pd3 S2'
_chemical_formula_weight         1232.85

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'
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'
Br Br -0.2901 2.4595 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      Monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.797(3)
_cell_length_b                   10.941(3)
_cell_length_c                   19.404(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.804(6)
_cell_angle_gamma                90
_cell_volume                     2481.3(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2116
_cell_measurement_theta_min      2.14
_cell_measurement_theta_max      19.40

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      1.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_F_000             1224.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.29
_exptl_absorpt_coefficient_mu    1.520
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.610
_exptl_absorpt_correction_T_max  0.646
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2014/7)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23279
_diffrn_reflns_av_unetI/netI     0.0649
_diffrn_reflns_av_R_equivalents  0.0831
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.912
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_full        24.996
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4353
_reflns_number_gt                3091
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0707P)²+1.9086P] 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_number_reflns         4353
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0978
_refine_ls_R_factor_gt           0.0632
_refine_ls_wR_factor_ref         0.1523
_refine_ls_wR_factor_gt          0.1383
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 1.0000 0.5000 0.5000 0.0363(2) Uani 1 2 d S . P . .
Pd2 Pd 0.70553(5) 0.12694(6) 0.68257(3) 0.0540(2) Uani 1 1 d . . . . .
S1 S 0.84485(16) 0.37898(16) 0.51684(10) 0.0429(4) Uani 1 1 d . . . . .
Cl3 Cl 0.8000(2) 0.1275(2) 0.79349(12) 0.0764(7) Uani 1 1 d . . . . .
Cl2 Cl 0.6237(2) 0.1252(2) 0.56814(12) 0.0776(7) Uani 1 1 d . . . . .
Cl1 Cl 1.0020(2) 0.38979(18) 0.40054(11) 0.0629(6) Uani 1 1 d . . . . .
N1 N 0.9254(5) 0.1991(5) 0.6387(3) 0.0461(15) Uani 1 1 d . . . . .
N2 N 0.8980(6) 0.0037(6) 0.6317(3) 0.0576(17) Uani 1 1 d . . . . .
C9 C 0.8554(7) 0.1096(7) 0.6498(4) 0.051(2) Uani 1 1 d . . . . .
C15 C 1.0011(7) 0.0265(7) 0.6071(4) 0.052(2) Uani 1 1 d . . . . .
C1 C 0.7280(6) 0.4614(7) 0.4718(5) 0.053(2) Uani 1 1 d . . . . .
C7 C 0.8155(7) 0.3896(6) 0.6061(4) 0.050(2) Uani 1 1 d . . . . .
H7A H 0.8102 0.4750 0.6189 0.060 Uiso 1 1 calc R U . . .
H7B H 0.7426 0.3512 0.6100 0.060 Uiso 1 1 calc R U . . .
C10 C 1.0190(6) 0.1507(7) 0.6113(4) 0.0468(18) Uani 1 1 d . . . . .
N3 N 0.5455(7) 0.1454(7) 0.7143(4) 0.077(2) Uani 1 1 d . . . . .
C13 C 1.1694(9) 0.0004(10) 0.5581(5) 0.081(3) Uani 1 1 d . . . . .
H13 H 1.2210 -0.0491 0.5388 0.097 Uiso 1 1 calc R U . . .
C8 C 0.9085(7) 0.3282(7) 0.6555(4) 0.054(2) Uani 1 1 d . . . . .
H8A H 0.9798 0.3719 0.6545 0.065 Uiso 1 1 calc R U . . .
H8B H 0.8891 0.3337 0.7024 0.065 Uiso 1 1 calc R U . . .
C12 C 1.1889(8) 0.1244(10) 0.5626(5) 0.075(3) Uani 1 1 d . . . . .
H12 H 1.2542 0.1559 0.5472 0.090 Uiso 1 1 calc R U . . .
C11 C 1.1146(7) 0.2036(8) 0.5892(4) 0.062(2) Uani 1 1 d . . . . .
H11 H 1.1280 0.2873 0.5921 0.074 Uiso 1 1 calc R U . . .
C14 C 1.0775(7) -0.0513(8) 0.5808(5) 0.064(2) Uani 1 1 d . . . . .
H14 H 1.0659 -0.1353 0.5789 0.077 Uiso 1 1 calc R U . . .
C16 C 0.8464(9) -0.1168(7) 0.6367(5) 0.080(3) Uani 1 1 d . . . . .
H16A H 0.8480 -0.1383 0.6848 0.120 Uiso 1 1 calc R U . . .
H16B H 0.8888 -0.1762 0.6142 0.120 Uiso 1 1 calc R U . . .
H16C H 0.7686 -0.1150 0.6144 0.120 Uiso 1 1 calc R U . . .
C6 C 0.6775(8) 0.5614(9) 0.4977(6) 0.086(3) Uani 1 1 d . . . . .
H5 H 0.7042 0.5894 0.5422 0.103 Uiso 1 1 calc R U . . .
C2 C 0.6878(9) 0.4222(11) 0.4069(6) 0.094(3) Uani 1 1 d . . . . .
H1 H 0.7215 0.3552 0.3884 0.113 Uiso 1 1 calc R U . . .
C17 C 0.4555(10) 0.1558(11) 0.7272(5) 0.091(4) Uani 1 1 d . . . . .
C4 C 0.5476(10) 0.5786(14) 0.3954(8) 0.106(5) Uani 1 1 d . . . . .
H3 H 0.4849 0.6173 0.3703 0.127 Uiso 1 1 calc R U . . .
C5 C 0.5896(11) 0.6195(11) 0.4594(8) 0.106(4) Uani 1 1 d . . . . .
H4 H 0.5577 0.6884 0.4773 0.127 Uiso 1 1 calc R U . . .
C3 C 0.5959(11) 0.4818(14) 0.3675(7) 0.120(5) Uani 1 1 d . . . . .
H2 H 0.5685 0.4551 0.3228 0.144 Uiso 1 1 calc R U . . .
C18 C 0.3380(9) 0.1684(17) 0.7420(6) 0.166(7) Uani 1 1 d . . . . .
H18A H 0.3211 0.2533 0.7480 0.249 Uiso 1 1 calc R U . . .
H18B H 0.3292 0.1246 0.7839 0.249 Uiso 1 1 calc R U . . .
H18C H 0.2864 0.1357 0.7040 0.249 Uiso 1 1 calc R U . . .
C20 C 0.5852(13) 0.1508(15) 0.3252(8) 0.129(6) Uani 1 1 d . . . . .
C19 C 0.5154(13) 0.1530(14) 0.3818(7) 0.144(6) Uani 1 1 d . . . . .
H19A H 0.4492 0.2033 0.3688 0.216 Uiso 1 1 calc R U . . .
H19B H 0.5594 0.1857 0.4229 0.216 Uiso 1 1 calc R U . . .
H19C H 0.4915 0.0714 0.3910 0.216 Uiso 1 1 calc R U . . .
N7 N 0.6386(14) 0.1501(15) 0.2799(8) 0.176(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 Cl1 2.2784(19) 3_766 ?
Pd1 Cl1 2.2784(19) . ?
Pd1 S1 2.3179(19) . ?
Pd1 S1 2.3179(19) 3_766 ?
Pd2 C9 1.968(7) . ?
Pd2 N3 2.073(8) . ?
Pd2 Cl3 2.285(2) . ?
Pd2 Cl2 2.298(2) . ?
S1 C1 1.775(8) . ?
S1 C7 1.816(7) . ?
N1 C9 1.317(9) . ?
N1 C10 1.393(9) . ?
N1 C8 1.470(9) . ?
N2 C9 1.329(9) . ?
N2 C15 1.387(9) . ?
N2 C16 1.461(10) . ?
C15 C10 1.376(10) . ?
C15 C14 1.387(11) . ?
C1 C2 1.353(13) . ?
C1 C6 1.373(12) . ?
C7 C8 1.512(10) . ?
C10 C11 1.386(11) . ?
N3 C17 1.130(11) . ?
C13 C14 1.349(12) . ?
C13 C12 1.377(12) . ?
C12 C11 1.381(12) . ?
C6 C5 1.350(14) . ?
C2 C3 1.400(15) . ?
C17 C18 1.460(14) . ?
C4 C5 1.350(17) . ?
C4 C3 1.350(17) . ?
C20 N7 1.149(19) . ?
C20 C19 1.46(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
Cl1 Pd1 Cl1 180.0 3_766 . ?
Cl1 Pd1 S1 94.80(7) 3_766 . ?
Cl1 Pd1 S1 85.20(7) . . ?
Cl1 Pd1 S1 85.20(7) 3_766 3_766 ?
Cl1 Pd1 S1 94.80(7) . 3_766 ?
S1 Pd1 S1 180.0 . 3_766 ?
C9 Pd2 N3 178.4(3) . . ?
C9 Pd2 Cl3 87.7(2) . . ?
N3 Pd2 Cl3 93.9(2) . . ?
C9 Pd2 Cl2 88.0(2) . . ?
N3 Pd2 Cl2 90.4(2) . . ?
Cl3 Pd2 Cl2 175.70(9) . . ?
C1 S1 C7 101.6(4) . . ?
C1 S1 Pd1 102.5(2) . . ?
C7 S1 Pd1 110.7(3) . . ?
C9 N1 C10 109.1(6) . . ?
C9 N1 C8 124.8(6) . . ?
C10 N1 C8 126.1(6) . . ?
C9 N2 C15 108.3(7) . . ?
C9 N2 C16 126.4(7) . . ?
C15 N2 C16 125.3(7) . . ?
N1 C9 N2 109.6(7) . . ?
N1 C9 Pd2 126.3(6) . . ?
N2 C9 Pd2 123.9(6) . . ?
C10 C15 C14 121.7(8) . . ?
C10 C15 N2 107.0(7) . . ?
C14 C15 N2 131.3(8) . . ?
C2 C1 C6 118.6(9) . . ?
C2 C1 S1 116.6(7) . . ?
C6 C1 S1 124.8(7) . . ?
C8 C7 S1 111.1(5) . . ?
C15 C10 C11 121.3(7) . . ?
C15 C10 N1 105.9(6) . . ?
C11 C10 N1 132.8(7) . . ?
C17 N3 Pd2 175.7(8) . . ?
C14 C13 C12 121.8(9) . . ?
N1 C8 C7 113.3(7) . . ?
C13 C12 C11 122.2(9) . . ?
C12 C11 C10 116.0(8) . . ?
C13 C14 C15 117.1(9) . . ?
C5 C6 C1 120.8(11) . . ?
C1 C2 C3 120.6(11) . . ?
N3 C17 C18 178.4(12) . . ?
C5 C4 C3 120.5(12) . . ?
C4 C5 C6 120.6(12) . . ?
C4 C3 C2 118.9(13) . . ?
N7 C20 C19 179(2) . . ?

_refine_diff_density_max         0.990
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.119

####################################################################### 
# 
# 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_complex2
_audit_block_doi                 10.5517/ccdc.csd.cc1pppy0
_database_code_depnum_ccdc_archive 'CCDC 1569993'
_audit_update_record             
;
2017-08-19 deposited with the CCDC.
2017-09-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H38 Cl6 N6 Pd3 Se2, 4(C2 H3 N)'
_chemical_formula_sum            'C44 H50 Cl6 N10 Pd3 Se2'
_chemical_formula_weight         1408.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   8.380(2)
_cell_length_b                   11.721(3)
_cell_length_c                   14.883(4)
_cell_angle_alpha                67.79(2)
_cell_angle_beta                 81.88(3)
_cell_angle_gamma                82.02(2)
_cell_volume                     1334.0(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3764
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      24.75

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      1.754
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_F_000             692
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.270
_exptl_absorpt_coefficient_mu    2.706
_shelx_estimated_absorpt_T_min   0.469
_shelx_estimated_absorpt_T_max   0.529
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.436
_exptl_absorpt_correction_T_max  0.495
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2016/6)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12922
_diffrn_reflns_av_unetI/netI     0.0950
_diffrn_reflns_av_R_equivalents  0.1111
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.485
_diffrn_reflns_theta_max         24.979
_diffrn_reflns_theta_full        24.979
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             4672
_reflns_number_gt                3693
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0159P)²] 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_number_reflns         4632
_refine_ls_number_parameters     299
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_ref         0.0764
_refine_ls_wR_factor_gt          0.0730
_refine_ls_goodness_of_fit_ref   0.911
_refine_ls_restrained_S_all      0.911
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.500000 1.000000 0.500000 0.01878(13) Uani 1 2 d S . P . .
Pd2 Pd 0.35473(4) 1.60501(3) 0.21594(3) 0.02293(11) Uani 1 1 d . . . . .
Se1 Se 0.58526(5) 1.13285(4) 0.33455(3) 0.02085(13) Uani 1 1 d . . . . .
Cl1 Cl 0.76813(12) 0.92468(11) 0.50142(9) 0.0284(3) Uani 1 1 d . . . . .
Cl3 Cl 0.48777(13) 1.68093(12) 0.06209(9) 0.0324(3) Uani 1 1 d . . . . .
Cl2 Cl 0.21817(14) 1.52710(13) 0.36803(9) 0.0370(3) Uani 1 1 d . . . . .
N2 N 0.0629(4) 1.5473(3) 0.1540(3) 0.0216(9) Uani 1 1 d . . . . .
N1 N 0.2659(4) 1.4090(3) 0.1595(3) 0.0176(8) Uani 1 1 d . . . . .
C15 C 0.0079(5) 1.4558(4) 0.1302(3) 0.0213(10) Uani 1 1 d . . . . .
N3 N 0.5023(5) 1.6894(4) 0.2686(3) 0.0321(10) Uani 1 1 d . . . . .
C10 C 0.1366(5) 1.3678(4) 0.1345(3) 0.0182(10) Uani 1 1 d . . . . .
C14 C -0.1419(5) 1.4454(5) 0.1062(3) 0.0290(12) Uani 1 1 d . . . . .
H14 H -0.228201 1.505596 0.102575 0.035 Uiso 1 1 calc R U . . .
C8 C 0.4192(5) 1.3346(4) 0.1859(3) 0.0193(10) Uani 1 1 d . . . . .
H8A H 0.499231 1.386455 0.186649 0.023 Uiso 1 1 calc R U . . .
H8B H 0.459562 1.296062 0.138749 0.023 Uiso 1 1 calc R U . . .
C1 C 0.6857(5) 1.2477(4) 0.3678(3) 0.0186(10) Uani 1 1 d . . . . .
C6 C 0.5981(5) 1.3288(5) 0.4070(4) 0.0288(12) Uani 1 1 d . . . . .
H6 H 0.485712 1.331982 0.416167 0.035 Uiso 1 1 calc R U . . .
C9 C 0.2196(5) 1.5161(4) 0.1731(3) 0.0191(10) Uani 1 1 d . . . . .
C11 C 0.1228(5) 1.2619(4) 0.1174(3) 0.0231(11) Uani 1 1 d . . . . .
H11 H 0.209205 1.201752 0.120906 0.028 Uiso 1 1 calc R U . . .
C13 C -0.1551(5) 1.3406(5) 0.0881(4) 0.0295(12) Uani 1 1 d . . . . .
H13 H -0.252924 1.330186 0.070835 0.035 Uiso 1 1 calc R U . . .
C3 C 0.9306(5) 1.3215(5) 0.3790(4) 0.0279(12) Uani 1 1 d . . . . .
H3 H 1.042914 1.319184 0.369672 0.033 Uiso 1 1 calc R U . . .
C12 C -0.0279(5) 1.2506(5) 0.0948(4) 0.0298(12) Uani 1 1 d . . . . .
H12 H -0.043457 1.180107 0.083741 0.036 Uiso 1 1 calc R U . . .
C7 C 0.3888(5) 1.2370(4) 0.2855(3) 0.0214(10) Uani 1 1 d . . . . .
H7A H 0.310510 1.184860 0.282988 0.026 Uiso 1 1 calc R U . . .
H7B H 0.342005 1.277002 0.330801 0.026 Uiso 1 1 calc R U . . .
C4 C 0.8446(5) 1.4018(5) 0.4178(4) 0.0317(12) Uani 1 1 d . . . . .
H4 H 0.897944 1.454368 0.434555 0.038 Uiso 1 1 calc R U . . .
C2 C 0.8536(5) 1.2433(4) 0.3530(3) 0.0248(11) Uani 1 1 d . . . . .
H2 H 0.912998 1.188761 0.326124 0.030 Uiso 1 1 calc R U . . .
C17 C 0.5829(6) 1.7239(5) 0.3058(4) 0.0348(13) Uani 1 1 d . . . . .
N5 N 0.4877(6) 1.0297(5) 0.1729(4) 0.0567(14) Uani 1 1 d . . . . .
C20 C 0.5807(7) 1.0106(5) 0.1176(5) 0.0436(15) Uani 1 1 d . . . . .
C5 C 0.6776(5) 1.4052(5) 0.4325(4) 0.0354(13) Uani 1 1 d . . . . .
H5 H 0.618924 1.459499 0.459873 0.042 Uiso 1 1 calc R U . . .
N4 N 0.0365(7) 0.9225(5) 0.1931(5) 0.0720(18) Uani 1 1 d . . . . .
C16 C -0.0361(5) 1.6563(5) 0.1622(4) 0.0342(13) Uani 1 1 d . . . . .
H16A H -0.111664 1.631599 0.219419 0.051 Uiso 1 1 calc R U . . .
H16B H -0.094208 1.696483 0.105561 0.051 Uiso 1 1 calc R U . . .
H16C H 0.032358 1.712549 0.167043 0.051 Uiso 1 1 calc R U . . .
C22 C 0.0913(7) 0.9057(5) 0.2628(5) 0.0474(16) Uani 1 1 d . . . . .
C18 C 0.6864(6) 1.7668(6) 0.3549(5) 0.0536(17) Uani 1 1 d . . . . .
H18A H 0.741510 1.696772 0.401435 0.080 Uiso 1 1 calc R U . . .
H18B H 0.621472 1.815926 0.387968 0.080 Uiso 1 1 calc R U . . .
H18C H 0.764420 1.815878 0.307719 0.080 Uiso 1 1 calc R U . . .
C21 C 0.1645(7) 0.8839(6) 0.3511(5) 0.0548(17) Uani 1 1 d . . . . .
H21A H 0.263321 0.923187 0.334689 0.082 Uiso 1 1 calc R U . . .
H21B H 0.187369 0.796481 0.384726 0.082 Uiso 1 1 calc R U . . .
H21C H 0.091232 0.917584 0.392511 0.082 Uiso 1 1 calc R U . . .
C19 C 0.7021(7) 0.9878(6) 0.0452(5) 0.0630(19) Uani 1 1 d . . . . .
H19A H 0.679803 0.916349 0.034027 0.095 Uiso 1 1 calc R U . . .
H19B H 0.807195 0.973576 0.068168 0.095 Uiso 1 1 calc R U . . .
H19C H 0.699741 1.058452 -0.014661 0.095 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 Cl1 2.2971(12) . ?
Pd1 Cl1 2.2972(12) 2_676 ?
Pd1 Se1 2.4312(10) 2_676 ?
Pd1 Se1 2.4312(10) . ?
Pd2 C9 1.952(4) . ?
Pd2 N3 2.079(4) . ?
Pd2 Cl2 2.2940(15) . ?
Pd2 Cl3 2.3003(15) . ?
Se1 C1 1.924(4) . ?
Se1 C7 1.960(4) . ?
N2 C9 1.353(5) . ?
N2 C15 1.399(5) . ?
N2 C16 1.460(5) . ?
N1 C9 1.341(5) . ?
N1 C10 1.394(5) . ?
N1 C8 1.462(5) . ?
C15 C10 1.376(6) . ?
C15 C14 1.386(6) . ?
N3 C17 1.131(5) . ?
C10 C11 1.381(6) . ?
C14 C13 1.374(6) . ?
C14 H14 0.9300 . ?
C8 C7 1.504(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C1 C6 1.374(6) . ?
C1 C2 1.390(5) . ?
C6 C5 1.373(6) . ?
C6 H6 0.9300 . ?
C11 C12 1.388(5) . ?
C11 H11 0.9300 . ?
C13 C12 1.378(6) . ?
C13 H13 0.9300 . ?
C3 C4 1.358(6) . ?
C3 C2 1.381(6) . ?
C3 H3 0.9300 . ?
C12 H12 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C4 C5 1.383(6) . ?
C4 H4 0.9300 . ?
C2 H2 0.9300 . ?
C17 C18 1.454(6) . ?
N5 C20 1.115(7) . ?
C20 C19 1.450(8) . ?
C5 H5 0.9300 . ?
N4 C22 1.132(8) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C22 C21 1.449(9) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Pd1 Cl1 180.0 . 2_676 ?
Cl1 Pd1 Se1 96.50(4) . 2_676 ?
Cl1 Pd1 Se1 83.50(4) 2_676 2_676 ?
Cl1 Pd1 Se1 83.50(4) . . ?
Cl1 Pd1 Se1 96.50(4) 2_676 . ?
Se1 Pd1 Se1 180.00(2) 2_676 . ?
C9 Pd2 N3 176.42(18) . . ?
C9 Pd2 Cl2 87.67(13) . . ?
N3 Pd2 Cl2 90.16(12) . . ?
C9 Pd2 Cl3 90.98(13) . . ?
N3 Pd2 Cl3 91.20(12) . . ?
Cl2 Pd2 Cl3 178.64(4) . . ?
C1 Se1 C7 99.36(18) . . ?
C1 Se1 Pd1 97.27(13) . . ?
C7 Se1 Pd1 104.83(14) . . ?
C9 N2 C15 109.6(3) . . ?
C9 N2 C16 125.2(4) . . ?
C15 N2 C16 125.1(4) . . ?
C9 N1 C10 110.2(3) . . ?
C9 N1 C8 124.5(3) . . ?
C10 N1 C8 124.3(3) . . ?
C10 C15 C14 122.2(4) . . ?
C10 C15 N2 106.5(3) . . ?
C14 C15 N2 131.3(4) . . ?
C17 N3 Pd2 172.6(4) . . ?
C15 C10 C11 121.8(4) . . ?
C15 C10 N1 106.5(4) . . ?
C11 C10 N1 131.7(4) . . ?
C13 C14 C15 116.0(4) . . ?
C13 C14 H14 122.0 . . ?
C15 C14 H14 122.0 . . ?
N1 C8 C7 107.9(3) . . ?
N1 C8 H8A 110.1 . . ?
C7 C8 H8A 110.1 . . ?
N1 C8 H8B 110.1 . . ?
C7 C8 H8B 110.1 . . ?
H8A C8 H8B 108.4 . . ?
C6 C1 C2 120.6(4) . . ?
C6 C1 Se1 122.4(3) . . ?
C2 C1 Se1 117.0(3) . . ?
C5 C6 C1 119.5(4) . . ?
C5 C6 H6 120.2 . . ?
C1 C6 H6 120.2 . . ?
N1 C9 N2 107.1(3) . . ?
N1 C9 Pd2 125.4(3) . . ?
N2 C9 Pd2 127.4(3) . . ?
C10 C11 C12 115.9(4) . . ?
C10 C11 H11 122.0 . . ?
C12 C11 H11 122.0 . . ?
C14 C13 C12 122.1(4) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C4 C3 C2 121.0(4) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C13 C12 C11 122.0(4) . . ?
C13 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
C8 C7 Se1 113.2(3) . . ?
C8 C7 H7A 108.9 . . ?
Se1 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
Se1 C7 H7B 108.9 . . ?
H7A C7 H7B 107.8 . . ?
C3 C4 C5 119.9(4) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C3 C2 C1 118.7(4) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
N3 C17 C18 179.2(6) . . ?
N5 C20 C19 179.1(7) . . ?
C6 C5 C4 120.3(4) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N4 C22 C21 178.9(7) . . ?
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 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 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
C9 N2 C15 C10 -0.5(5) . . . . ?
C16 N2 C15 C10 -177.5(4) . . . . ?
C9 N2 C15 C14 179.4(5) . . . . ?
C16 N2 C15 C14 2.5(8) . . . . ?
C14 C15 C10 C11 -1.7(7) . . . . ?
N2 C15 C10 C11 178.2(4) . . . . ?
C14 C15 C10 N1 179.4(4) . . . . ?
N2 C15 C10 N1 -0.7(5) . . . . ?
C9 N1 C10 C15 1.7(5) . . . . ?
C8 N1 C10 C15 170.5(4) . . . . ?
C9 N1 C10 C11 -177.1(5) . . . . ?
C8 N1 C10 C11 -8.2(7) . . . . ?
C10 C15 C14 C13 0.9(7) . . . . ?
N2 C15 C14 C13 -179.0(5) . . . . ?
C9 N1 C8 C7 95.1(5) . . . . ?
C10 N1 C8 C7 -72.2(5) . . . . ?
C2 C1 C6 C5 -0.6(8) . . . . ?
Se1 C1 C6 C5 177.5(4) . . . . ?
C10 N1 C9 N2 -2.0(5) . . . . ?
C8 N1 C9 N2 -170.8(4) . . . . ?
C10 N1 C9 Pd2 176.4(3) . . . . ?
C8 N1 C9 Pd2 7.6(6) . . . . ?
C15 N2 C9 N1 1.5(5) . . . . ?
C16 N2 C9 N1 178.5(4) . . . . ?
C15 N2 C9 Pd2 -176.8(3) . . . . ?
C16 N2 C9 Pd2 0.1(7) . . . . ?
C15 C10 C11 C12 0.7(7) . . . . ?
N1 C10 C11 C12 179.3(4) . . . . ?
C15 C14 C13 C12 0.9(7) . . . . ?
C14 C13 C12 C11 -1.9(8) . . . . ?
C10 C11 C12 C13 1.0(7) . . . . ?
N1 C8 C7 Se1 -177.5(3) . . . . ?
C2 C3 C4 C5 0.5(8) . . . . ?
C4 C3 C2 C1 -0.3(7) . . . . ?
C6 C1 C2 C3 0.3(7) . . . . ?
Se1 C1 C2 C3 -177.9(4) . . . . ?
C1 C6 C5 C4 0.8(8) . . . . ?
C3 C4 C5 C6 -0.7(8) . . . . ?

_refine_diff_density_max         0.909
_refine_diff_density_min         -0.980
_refine_diff_density_rms         0.145

