# 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_cmpd9a
_database_code_depnum_ccdc_archive 'CCDC 1433614'
_audit_update_record             
;
2015-10-27 deposited with the CCDC.
2015-11-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
2,4,6-tris(tert-butyl)-1,7-dichlorido-2,4,6-triazy-1,3,5,7-triseleny-[7]catena
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H27 Cl2 N3 Se4'
_chemical_formula_weight         600.10

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'
Cl Cl 0.1484 0.1585 '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      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                   12.390(3)
_cell_length_b                   10.575(2)
_cell_length_c                   16.502(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.96(3)
_cell_angle_gamma                90
_cell_volume                     2068.0(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3304
_cell_measurement_theta_min      3.277
_cell_measurement_theta_max      25.998

_exptl_crystal_description       block
_exptl_crystal_colour            red-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.927
_exptl_crystal_F_000             1160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    7.352
_shelx_estimated_absorpt_T_min   0.157
_shelx_estimated_absorpt_T_max   0.321
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.60155
_exptl_absorpt_correction_T_max  0.97563
_exptl_absorpt_process_details   'XPREP in SHELXTL (Sheldrick 2008)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Nonius Kappaccd'
_diffrn_measurement_method       'φ scans, and ω scans with κ offsets'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8089
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.277
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measured_fraction_theta_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_point_group_measured_fraction_full 0.963
_reflns_number_total             3891
_reflns_number_gt                3304
_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       'COLLECT (Bruker, 2008)'
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_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)+(0.0299P)²+8.4779P] 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     SHELXL
_refine_ls_extinction_coef       0.0031(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3891
_refine_ls_number_parameters     200
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.0940
_refine_ls_wR_factor_gt          0.0880
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Se1 Se 0.09460(4) 0.21568(5) 0.49343(3) 0.02351(16) Uani 1 1 d . . . . .
Se2 Se 0.33454(4) 0.32172(5) 0.50245(3) 0.02103(15) Uani 1 1 d . . . . .
Se3 Se 0.13672(4) 0.50183(5) 0.42180(3) 0.01976(15) Uani 1 1 d . . . . .
Se4 Se 0.08857(5) 0.77948(5) 0.37309(3) 0.02523(16) Uani 1 1 d . . . . .
Cl11 Cl 0.05680(13) 0.12272(16) 0.36374(9) 0.0402(4) Uani 1 1 d . . . . .
Cl41 Cl -0.08120(12) 0.70855(14) 0.29445(9) 0.0344(3) Uani 1 1 d . . . . .
N1 N 0.2406(4) 0.2043(4) 0.5412(3) 0.0206(9) Uani 1 1 d . . . . .
N2 N 0.2600(4) 0.4650(4) 0.5122(3) 0.0212(9) Uani 1 1 d . . . . .
N3 N 0.1837(3) 0.6508(4) 0.3764(3) 0.0204(9) Uani 1 1 d . . . . .
C10 C 0.3006(5) 0.0856(5) 0.5828(4) 0.0267(12) Uani 1 1 d . . . . .
C11 C 0.3632(7) 0.0251(6) 0.5253(5) 0.0521(19) Uani 1 1 d . . . . .
H11A H 0.3094 0.0052 0.4703 0.078 Uiso 1 1 calc R U . . .
H11B H 0.4002 -0.0529 0.5516 0.078 Uiso 1 1 calc R U . . .
H11C H 0.4202 0.0841 0.5173 0.078 Uiso 1 1 calc R U . . .
C12 C 0.2143(5) -0.0080(5) 0.5978(4) 0.0365(14) Uani 1 1 d . . . . .
H12A H 0.1735 0.0312 0.6340 0.055 Uiso 1 1 calc R U . . .
H12B H 0.2534 -0.0840 0.6257 0.055 Uiso 1 1 calc R U . . .
H12C H 0.1608 -0.0314 0.5434 0.055 Uiso 1 1 calc R U . . .
C13 C 0.3807(5) 0.1241(6) 0.6678(4) 0.0418(16) Uani 1 1 d . . . . .
H13A H 0.4355 0.1853 0.6588 0.063 Uiso 1 1 calc R U . . .
H13B H 0.4206 0.0493 0.6967 0.063 Uiso 1 1 calc R U . . .
H13C H 0.3378 0.1627 0.7027 0.063 Uiso 1 1 calc R U . . .
C20 C 0.2961(4) 0.5485(5) 0.5898(3) 0.0220(11) Uani 1 1 d . . . . .
C21 C 0.3844(4) 0.6396(5) 0.5777(4) 0.0270(12) Uani 1 1 d . . . . .
H21A H 0.4481 0.5918 0.5693 0.041 Uiso 1 1 calc R U . . .
H21B H 0.4110 0.6932 0.6280 0.041 Uiso 1 1 calc R U . . .
H21C H 0.3514 0.6926 0.5279 0.041 Uiso 1 1 calc R U . . .
C22 C 0.3436(5) 0.4683(5) 0.6688(3) 0.0305(13) Uani 1 1 d . . . . .
H22A H 0.4109 0.4234 0.6646 0.046 Uiso 1 1 calc R U . . .
H22B H 0.2866 0.4070 0.6738 0.046 Uiso 1 1 calc R U . . .
H22C H 0.3638 0.5231 0.7189 0.046 Uiso 1 1 calc R U . . .
C23 C 0.1942(5) 0.6210(5) 0.5996(4) 0.0287(12) Uani 1 1 d . . . . .
H23A H 0.2173 0.6738 0.6506 0.043 Uiso 1 1 calc R U . . .
H23B H 0.1362 0.5610 0.6047 0.043 Uiso 1 1 calc R U . . .
H23C H 0.1635 0.6749 0.5498 0.043 Uiso 1 1 calc R U . . .
C30 C 0.2452(4) 0.6421(5) 0.3094(3) 0.0244(11) Uani 1 1 d . . . . .
C31 C 0.3042(5) 0.7679(6) 0.3076(4) 0.0378(15) Uani 1 1 d . . . . .
H31A H 0.2478 0.8353 0.2913 0.057 Uiso 1 1 calc R U . . .
H31B H 0.3472 0.7635 0.2664 0.057 Uiso 1 1 calc R U . . .
H31C H 0.3556 0.7858 0.3640 0.057 Uiso 1 1 calc R U . . .
C32 C 0.3341(5) 0.5394(5) 0.3356(4) 0.0292(13) Uani 1 1 d . . . . .
H32A H 0.3865 0.5602 0.3911 0.044 Uiso 1 1 calc R U . . .
H32B H 0.3758 0.5333 0.2936 0.044 Uiso 1 1 calc R U . . .
H32C H 0.2975 0.4583 0.3392 0.044 Uiso 1 1 calc R U . . .
C33 C 0.1615(5) 0.6126(6) 0.2229(3) 0.0313(13) Uani 1 1 d . . . . .
H33A H 0.1212 0.5341 0.2266 0.047 Uiso 1 1 calc R U . . .
H33B H 0.2025 0.6028 0.1807 0.047 Uiso 1 1 calc R U . . .
H33C H 0.1073 0.6822 0.2061 0.047 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
Se1 N1 1.754(4) . ?
Se1 Cl11 2.2761(16) . ?
Se2 N2 1.806(4) . ?
Se2 N1 1.933(4) . ?
Se3 N2 1.839(4) . ?
Se3 N3 1.907(4) . ?
Se4 N3 1.791(4) . ?
Se4 Cl41 2.2536(17) . ?
N1 C10 1.518(6) . ?
N2 C20 1.511(6) . ?
N3 C30 1.517(6) . ?
C10 C13 1.518(9) . ?
C10 C11 1.531(8) . ?
C10 C12 1.528(8) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C20 C21 1.514(7) . ?
C20 C23 1.527(7) . ?
C20 C22 1.522(7) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C30 C31 1.522(7) . ?
C30 C32 1.518(7) . ?
C30 C33 1.532(8) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 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
N1 Se1 Cl11 107.17(15) . . ?
N2 Se2 N1 97.85(19) . . ?
N2 Se3 N3 102.55(18) . . ?
N3 Se4 Cl41 105.08(14) . . ?
C10 N1 Se1 124.4(3) . . ?
C10 N1 Se2 114.8(3) . . ?
Se1 N1 Se2 116.7(2) . . ?
C20 N2 Se2 122.2(3) . . ?
C20 N2 Se3 122.3(3) . . ?
Se2 N2 Se3 115.5(2) . . ?
C30 N3 Se4 119.3(3) . . ?
C30 N3 Se3 120.8(3) . . ?
Se4 N3 Se3 111.5(2) . . ?
N1 C10 C13 107.3(4) . . ?
N1 C10 C11 109.5(4) . . ?
C13 C10 C11 111.8(5) . . ?
N1 C10 C12 109.6(4) . . ?
C13 C10 C12 109.0(5) . . ?
C11 C10 C12 109.5(5) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C20 C21 107.9(4) . . ?
N2 C20 C23 109.5(4) . . ?
C21 C20 C23 110.3(4) . . ?
N2 C20 C22 110.2(4) . . ?
C21 C20 C22 110.7(4) . . ?
C23 C20 C22 108.3(5) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N3 C30 C31 107.9(4) . . ?
N3 C30 C32 108.2(4) . . ?
C31 C30 C32 108.6(5) . . ?
N3 C30 C33 110.1(4) . . ?
C31 C30 C33 111.0(5) . . ?
C32 C30 C33 111.0(5) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 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
Cl11 Se1 N1 C10 -78.4(4) . . . . ?
Cl11 Se1 N1 Se2 77.3(2) . . . . ?
N1 Se2 N2 C20 95.5(4) . . . . ?
N1 Se2 N2 Se3 -84.1(3) . . . . ?
N3 Se3 N2 C20 67.6(4) . . . . ?
N3 Se3 N2 Se2 -112.8(2) . . . . ?
Cl41 Se4 N3 C30 91.1(3) . . . . ?
Cl41 Se4 N3 Se3 -57.4(2) . . . . ?
Se1 N1 C10 C13 -133.2(4) . . . . ?
Se2 N1 C10 C13 70.7(5) . . . . ?
Se1 N1 C10 C11 105.2(5) . . . . ?
Se2 N1 C10 C11 -50.9(6) . . . . ?
Se1 N1 C10 C12 -15.0(6) . . . . ?
Se2 N1 C10 C12 -171.1(4) . . . . ?
Se2 N2 C20 C21 86.5(5) . . . . ?
Se3 N2 C20 C21 -94.0(5) . . . . ?
Se2 N2 C20 C23 -153.5(4) . . . . ?
Se3 N2 C20 C23 26.1(6) . . . . ?
Se2 N2 C20 C22 -34.5(6) . . . . ?
Se3 N2 C20 C22 145.1(4) . . . . ?
Se4 N3 C30 C31 52.9(5) . . . . ?
Se3 N3 C30 C31 -161.6(4) . . . . ?
Se4 N3 C30 C32 170.3(3) . . . . ?
Se3 N3 C30 C32 -44.3(5) . . . . ?
Se4 N3 C30 C33 -68.3(5) . . . . ?
Se3 N3 C30 C33 77.2(5) . . . . ?

_refine_diff_density_max         0.558
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.128

_shelxl_version_number           2013-4



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-hexane'
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
####################################################################### 
# 
# 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_cmpd9b
_database_code_depnum_ccdc_archive 'CCDC 1433615'
_audit_update_record             
;
2015-10-27 deposited with the CCDC.
2015-11-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
2,4,6-tris(tert-butyl)-1,7-dichlorido-2,4,6-triazy-1,3,5,7-tetraseleny-[7]catena
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H27 Cl2 N3 Se4'
_chemical_formula_weight         600.10

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'
Cl Cl 0.1484 0.1585 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

_cell_length_a                   10.972(2)
_cell_length_b                   12.070(2)
_cell_length_c                   15.887(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2104.0(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    3867
_cell_measurement_theta_min      3.588
_cell_measurement_theta_max      25.995

_exptl_crystal_description       block
_exptl_crystal_colour            red-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.894
_exptl_crystal_F_000             1160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    7.226
_shelx_estimated_absorpt_T_min   0.160
_shelx_estimated_absorpt_T_max   0.326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6678
_exptl_absorpt_correction_T_max  0.8799
_exptl_absorpt_process_details   'XPREP in SHELXTL (Sheldrick 2008)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Nonius Kappaccd'
_diffrn_measurement_method       'φ scans, and ω scans with κ offsets'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8154
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.588
_diffrn_reflns_theta_max         25.995
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             4026
_reflns_number_gt                3867
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.762
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_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       'COLLECT (Bruker, 2008)'
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_refine_special_details          
;
 Refined as a 2-component perfect inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0140P)²+4.0790P] 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     SHELXL
_refine_ls_extinction_coef       0.0016(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4026
_refine_ls_number_parameters     200
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0261
_refine_ls_wR_factor_ref         0.0590
_refine_ls_wR_factor_gt          0.0576
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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
Se4 Se 0.78728(5) -0.06610(5) -0.05300(4) 0.01983(15) Uani 1 1 d . . . . .
Se3 Se 0.52838(5) -0.05440(5) 0.01651(3) 0.01715(14) Uani 1 1 d . . . . .
Se2 Se 0.36930(5) 0.01290(5) 0.16720(4) 0.02162(15) Uani 1 1 d . . . . .
Se1 Se 0.23424(5) -0.13199(5) 0.03034(4) 0.02224(15) Uani 1 1 d . . . . .
Cl41 Cl 0.70207(14) -0.06826(14) -0.18208(9) 0.0290(3) Uani 1 1 d . . . . .
Cl11 Cl 0.15653(17) 0.00976(14) -0.04576(11) 0.0387(4) Uani 1 1 d . . . . .
N3 N 0.6853(4) 0.0123(4) 0.0111(3) 0.0189(10) Uani 1 1 d . . . . .
N2 N 0.5032(4) -0.0620(4) 0.1319(3) 0.0169(9) Uani 1 1 d . . . . .
N1 N 0.2395(4) -0.0872(4) 0.1359(3) 0.0214(11) Uani 1 1 d . . . . .
C30 C 0.6965(5) 0.1383(5) 0.0131(4) 0.0203(12) Uani 1 1 d . . . . .
C10 C 0.1274(6) -0.0774(6) 0.1914(4) 0.0299(15) Uani 1 1 d . . . . .
C11 C 0.1602(6) -0.1274(7) 0.2756(4) 0.0380(17) Uani 1 1 d . . . . .
H11A H 0.1786 -0.2063 0.2684 0.057 Uiso 1 1 calc R U . . .
H11B H 0.0915 -0.1189 0.3145 0.057 Uiso 1 1 calc R U . . .
H11C H 0.2318 -0.0894 0.2986 0.057 Uiso 1 1 calc R U . . .
C12 C 0.0224(6) -0.1440(7) 0.1543(5) 0.046(2) Uani 1 1 d . . . . .
H12A H 0.0484 -0.2209 0.1457 0.069 Uiso 1 1 calc R U . . .
H12B H -0.0017 -0.1117 0.1002 0.069 Uiso 1 1 calc R U . . .
H12C H -0.0470 -0.1423 0.1931 0.069 Uiso 1 1 calc R U . . .
C13 C 0.0912(7) 0.0446(6) 0.1986(6) 0.051(2) Uani 1 1 d . . . . .
H13A H 0.0142 0.0506 0.2295 0.076 Uiso 1 1 calc R U . . .
H13B H 0.0812 0.0760 0.1421 0.076 Uiso 1 1 calc R U . . .
H13C H 0.1550 0.0853 0.2287 0.076 Uiso 1 1 calc R U . . .
C20 C 0.5529(5) -0.1597(5) 0.1808(4) 0.0206(12) Uani 1 1 d . . . . .
C21 C 0.6886(5) -0.1689(5) 0.1610(4) 0.0253(14) Uani 1 1 d . . . . .
H21A H 0.6993 -0.1874 0.1013 0.038 Uiso 1 1 calc R U . . .
H21B H 0.7250 -0.2272 0.1958 0.038 Uiso 1 1 calc R U . . .
H21C H 0.7286 -0.0981 0.1730 0.038 Uiso 1 1 calc R U . . .
C22 C 0.4871(6) -0.2660(5) 0.1559(4) 0.0278(14) Uani 1 1 d . . . . .
H22A H 0.4002 -0.2590 0.1692 0.042 Uiso 1 1 calc R U . . .
H22B H 0.5217 -0.3285 0.1871 0.042 Uiso 1 1 calc R U . . .
H22C H 0.4970 -0.2786 0.0954 0.042 Uiso 1 1 calc R U . . .
C23 C 0.5372(6) -0.1375(6) 0.2746(4) 0.0300(15) Uani 1 1 d . . . . .
H23A H 0.5703 -0.0644 0.2883 0.045 Uiso 1 1 calc R U . . .
H23B H 0.5806 -0.1943 0.3068 0.045 Uiso 1 1 calc R U . . .
H23C H 0.4503 -0.1397 0.2889 0.045 Uiso 1 1 calc R U . . .
C31 C 0.8290(6) 0.1675(6) 0.0299(5) 0.0342(17) Uani 1 1 d . . . . .
H31A H 0.8790 0.1449 -0.0183 0.051 Uiso 1 1 calc R U . . .
H31B H 0.8570 0.1287 0.0805 0.051 Uiso 1 1 calc R U . . .
H31C H 0.8365 0.2476 0.0383 0.051 Uiso 1 1 calc R U . . .
C32 C 0.6190(6) 0.1799(5) 0.0855(4) 0.0282(14) Uani 1 1 d . . . . .
H32A H 0.6243 0.2609 0.0884 0.042 Uiso 1 1 calc R U . . .
H32B H 0.6487 0.1479 0.1383 0.042 Uiso 1 1 calc R U . . .
H32C H 0.5341 0.1579 0.0765 0.042 Uiso 1 1 calc R U . . .
C33 C 0.6536(6) 0.1876(5) -0.0695(4) 0.0289(14) Uani 1 1 d . . . . .
H33A H 0.7098 0.1662 -0.1146 0.043 Uiso 1 1 calc R U . . .
H33B H 0.6515 0.2686 -0.0648 0.043 Uiso 1 1 calc R U . . .
H33C H 0.5717 0.1600 -0.0825 0.043 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
Se4 N3 1.784(5) . ?
Se4 Cl41 2.2541(17) . ?
Se3 N2 1.857(5) . ?
Se3 N3 1.903(5) . ?
Se2 N2 1.814(5) . ?
Se2 N1 1.932(5) . ?
Se1 N1 1.764(5) . ?
Se1 Cl11 2.2618(17) . ?
N3 C30 1.526(7) . ?
N2 C20 1.513(7) . ?
N1 C10 1.518(8) . ?
C30 C32 1.516(8) . ?
C30 C33 1.516(9) . ?
C30 C31 1.520(8) . ?
C10 C11 1.511(9) . ?
C10 C12 1.523(10) . ?
C10 C13 1.529(10) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C20 C23 1.524(8) . ?
C20 C22 1.525(8) . ?
C20 C21 1.526(8) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Se4 Cl41 105.36(16) . . ?
N2 Se3 N3 101.6(2) . . ?
N2 Se2 N1 101.9(2) . . ?
N1 Se1 Cl11 106.78(17) . . ?
C30 N3 Se4 119.3(4) . . ?
C30 N3 Se3 119.6(3) . . ?
Se4 N3 Se3 111.7(2) . . ?
C20 N2 Se2 121.4(4) . . ?
C20 N2 Se3 119.4(4) . . ?
Se2 N2 Se3 113.6(2) . . ?
C10 N1 Se1 123.3(4) . . ?
C10 N1 Se2 113.5(4) . . ?
Se1 N1 Se2 117.4(3) . . ?
C32 C30 C33 110.6(5) . . ?
C32 C30 C31 109.0(5) . . ?
C33 C30 C31 111.0(5) . . ?
C32 C30 N3 107.5(5) . . ?
C33 C30 N3 110.4(5) . . ?
C31 C30 N3 108.2(5) . . ?
C11 C10 N1 106.9(5) . . ?
C11 C10 C12 108.2(6) . . ?
N1 C10 C12 110.3(6) . . ?
C11 C10 C13 112.4(7) . . ?
N1 C10 C13 109.2(5) . . ?
C12 C10 C13 109.9(6) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C20 C23 108.9(5) . . ?
N2 C20 C22 110.6(4) . . ?
C23 C20 C22 110.3(5) . . ?
N2 C20 C21 107.6(5) . . ?
C23 C20 C21 109.0(5) . . ?
C22 C20 C21 110.3(5) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 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
Cl41 Se4 N3 C30 -85.5(4) . . . . ?
Cl41 Se4 N3 Se3 60.8(2) . . . . ?
N1 Se2 N2 C20 -76.3(4) . . . . ?
N1 Se2 N2 Se3 77.4(3) . . . . ?
N3 Se3 N2 C20 -85.2(4) . . . . ?
N3 Se3 N2 Se2 120.5(3) . . . . ?
Cl11 Se1 N1 C10 74.6(5) . . . . ?
Cl11 Se1 N1 Se2 -77.0(3) . . . . ?
Se4 N3 C30 C32 -167.9(4) . . . . ?
Se3 N3 C30 C32 48.4(6) . . . . ?
Se4 N3 C30 C33 71.4(5) . . . . ?
Se3 N3 C30 C33 -72.3(6) . . . . ?
Se4 N3 C30 C31 -50.2(6) . . . . ?
Se3 N3 C30 C31 166.0(4) . . . . ?
Se1 N1 C10 C11 135.3(5) . . . . ?
Se2 N1 C10 C11 -72.1(6) . . . . ?
Se1 N1 C10 C12 17.9(7) . . . . ?
Se2 N1 C10 C12 170.5(4) . . . . ?
Se1 N1 C10 C13 -103.0(6) . . . . ?
Se2 N1 C10 C13 49.7(7) . . . . ?
Se2 N2 C20 C23 -36.3(6) . . . . ?
Se3 N2 C20 C23 171.5(4) . . . . ?
Se2 N2 C20 C22 85.1(5) . . . . ?
Se3 N2 C20 C22 -67.1(6) . . . . ?
Se2 N2 C20 C21 -154.3(4) . . . . ?
Se3 N2 C20 C21 53.5(6) . . . . ?

_refine_diff_density_max         0.491
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.085

# start Validation Reply Form
_vrf_PLAT987_cmpd9b              
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check
RESPONSE: Refinement has been carried out with the TWIN command.
;
# end Validation Reply Form
_shelxl_version_number           2013-4




_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-hexane'
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
####################################################################### 
# 
# 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_cmpd10
_database_code_depnum_ccdc_archive 'CCDC 1433616'
_audit_update_record             
;
2015-10-27 deposited with the CCDC.
2015-11-23 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_cmpd10              
;
PROBLEM: Missing # of FCF Reflection(s) Below Th(Min) ...         11 Report
RESPONSE: Weak scattering power, low signal-to-noise
;

# Added during the CSD deposition process: Tuesday 27th of October 2015 08:18:16 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
'dichlorido(tert-butyl tetraselenium triimide)palladium-dichlorido{(2-tert-butyl)-1,3-dichlorido-2-azy-1,3-diseleny-[2]caten}palladium-acetonitrile(1/1/1)'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H39 Cl6 N5 Pd2 Se6'
_chemical_formula_weight         1224.80

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'
Cl Cl 0.1484 0.1585 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   13.627(3)
_cell_length_b                   14.720(3)
_cell_length_c                   18.670(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.52(3)
_cell_angle_gamma                90
_cell_volume                     3669.4(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5607
_cell_measurement_theta_min      3.051
_cell_measurement_theta_max      26.000

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.217
_exptl_crystal_F_000             2320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    7.388
_shelx_estimated_absorpt_T_min   0.215
_shelx_estimated_absorpt_T_max   0.709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4525
_exptl_absorpt_correction_T_max  0.9790
_exptl_absorpt_process_details   'XPREP in SHELXTL (Sheldrick 2008)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Nonius Kappaccd'
_diffrn_measurement_method       'φ scans, and ω scans with κ offsets'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26214
_diffrn_reflns_av_unetI/netI     0.0940
_diffrn_reflns_av_R_equivalents  0.1634
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.051
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             7124
_reflns_number_gt                5607
_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       'COLLECT (Bruker, 2008)'
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'WinGX (Farrugia, 1999)'


_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)+(0.0425P)²+30.1145P] 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     SHELXL
_refine_ls_extinction_coef       0.00026(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7124
_refine_ls_number_parameters     348
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0515
_refine_ls_wR_factor_ref         0.1231
_refine_ls_wR_factor_gt          0.1075
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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 0.98152(4) 0.13620(4) 0.36983(3) 0.01312(15) Uani 1 1 d . . . . .
Pd2 Pd 1.00393(4) 0.16412(4) 0.20982(3) 0.01326(15) Uani 1 1 d . . . . .
Se1 Se 0.94830(5) 0.28753(5) 0.39793(4) 0.01595(18) Uani 1 1 d . . . . .
Se2 Se 0.80431(5) 0.14187(5) 0.34009(4) 0.01374(18) Uani 1 1 d . . . . .
Se3 Se 0.87436(5) 0.07564(5) 0.50162(4) 0.01705(19) Uani 1 1 d . . . . .
Se4 Se 0.86671(5) 0.22554(6) 0.54010(4) 0.0193(2) Uani 1 1 d . . . . .
Se5 Se 1.05283(5) 0.01127(5) 0.19973(4) 0.01490(18) Uani 1 1 d . . . . .
Se6 Se 1.17938(5) 0.17097(5) 0.24515(4) 0.01480(18) Uani 1 1 d . . . . .
Cl1 Cl 0.99325(13) -0.01874(13) 0.33725(10) 0.0180(4) Uani 1 1 d . . . . .
Cl2 Cl 1.15618(12) 0.15796(13) 0.39143(10) 0.0182(4) Uani 1 1 d . . . . .
Cl3 Cl 0.83529(13) 0.13657(14) 0.16678(11) 0.0229(4) Uani 1 1 d . . . . .
Cl4 Cl 0.98362(14) 0.31905(13) 0.22259(12) 0.0239(4) Uani 1 1 d . . . . .
Cl5 Cl 1.05111(16) 0.00825(16) 0.07989(12) 0.0323(5) Uani 1 1 d . . . . .
Cl6 Cl 1.20218(15) 0.21588(15) 0.13443(12) 0.0287(5) Uani 1 1 d . . . . .
N1 N 0.8169(4) 0.2653(4) 0.3666(4) 0.0179(14) Uani 1 1 d . . . . .
N2 N 0.7767(4) 0.0760(5) 0.4154(3) 0.0152(14) Uani 1 1 d . . . . .
N3 N 0.9563(4) 0.2950(5) 0.4990(4) 0.0200(15) Uani 1 1 d . . . . .
N4 N 1.1803(4) 0.0477(4) 0.2350(4) 0.0169(14) Uani 1 1 d . . . . .
N5 N 0.4101(6) 0.2278(6) 0.3663(5) 0.041(2) Uani 1 1 d . . . . .
C1 C 0.7406(5) 0.3401(5) 0.3439(4) 0.0169(16) Uani 1 1 d . . . . .
C2 C 0.6698(5) 0.0496(6) 0.4194(4) 0.0193(17) Uani 1 1 d . . . . .
C3 C 1.0597(5) 0.3109(6) 0.5457(4) 0.0195(18) Uani 1 1 d . . . . .
C4 C 1.2743(5) -0.0095(6) 0.2486(4) 0.0199(17) Uani 1 1 d . . . . .
C5 C 0.4075(6) 0.2499(6) 0.4247(6) 0.029(2) Uani 1 1 d . . . . .
C6 C 0.4021(8) 0.2763(7) 0.4988(5) 0.041(2) Uani 1 1 d . . . . .
H6A H 0.4021 0.3427 0.5024 0.061 Uiso 1 1 calc R U . . .
H6B H 0.4602 0.2518 0.5329 0.061 Uiso 1 1 calc R U . . .
H6C H 0.3405 0.2522 0.5110 0.061 Uiso 1 1 calc R U . . .
C11 C 0.7246(8) 0.3908(8) 0.4126(6) 0.046(3) Uani 1 1 d . . . . .
H11A H 0.6997 0.3482 0.4452 0.068 Uiso 1 1 calc R U . . .
H11B H 0.6755 0.4395 0.3985 0.068 Uiso 1 1 calc R U . . .
H11C H 0.7882 0.4169 0.4380 0.068 Uiso 1 1 calc R U . . .
C12 C 0.6418(7) 0.2983(8) 0.3070(6) 0.046(3) Uani 1 1 d . . . . .
H12A H 0.6513 0.2634 0.2642 0.070 Uiso 1 1 calc R U . . .
H12B H 0.5926 0.3466 0.2915 0.070 Uiso 1 1 calc R U . . .
H12C H 0.6176 0.2579 0.3414 0.070 Uiso 1 1 calc R U . . .
C13 C 0.7761(7) 0.4056(7) 0.2943(7) 0.050(3) Uani 1 1 d . . . . .
H13A H 0.8378 0.4347 0.3200 0.075 Uiso 1 1 calc R U . . .
H13B H 0.7246 0.4519 0.2788 0.075 Uiso 1 1 calc R U . . .
H13C H 0.7893 0.3734 0.2513 0.075 Uiso 1 1 calc R U . . .
C21 C 0.6268(5) 0.1126(6) 0.4699(5) 0.0252(19) Uani 1 1 d . . . . .
H21A H 0.6676 0.1088 0.5194 0.038 Uiso 1 1 calc R U . . .
H21B H 0.5579 0.0945 0.4708 0.038 Uiso 1 1 calc R U . . .
H21C H 0.6273 0.1752 0.4521 0.038 Uiso 1 1 calc R U . . .
C22 C 0.6746(6) -0.0472(6) 0.4494(5) 0.029(2) Uani 1 1 d . . . . .
H22A H 0.6992 -0.0882 0.4155 0.044 Uiso 1 1 calc R U . . .
H22B H 0.6075 -0.0665 0.4546 0.044 Uiso 1 1 calc R U . . .
H22C H 0.7201 -0.0492 0.4972 0.044 Uiso 1 1 calc R U . . .
C23 C 0.6043(6) 0.0502(6) 0.3429(5) 0.0262(19) Uani 1 1 d . . . . .
H23A H 0.5943 0.1130 0.3255 0.039 Uiso 1 1 calc R U . . .
H23B H 0.5393 0.0227 0.3445 0.039 Uiso 1 1 calc R U . . .
H23C H 0.6373 0.0155 0.3097 0.039 Uiso 1 1 calc R U . . .
C31 C 1.1200(6) 0.3688(6) 0.5009(5) 0.029(2) Uani 1 1 d . . . . .
H31A H 1.1367 0.3320 0.4613 0.043 Uiso 1 1 calc R U . . .
H31B H 1.1817 0.3901 0.5328 0.043 Uiso 1 1 calc R U . . .
H31C H 1.0797 0.4212 0.4802 0.043 Uiso 1 1 calc R U . . .
C32 C 1.1135(5) 0.2230(6) 0.5717(4) 0.0208(18) Uani 1 1 d . . . . .
H32A H 1.0734 0.1882 0.6002 0.031 Uiso 1 1 calc R U . . .
H32B H 1.1789 0.2369 0.6023 0.031 Uiso 1 1 calc R U . . .
H32C H 1.1228 0.1871 0.5293 0.031 Uiso 1 1 calc R U . . .
C33 C 1.0437(6) 0.3676(6) 0.6117(5) 0.029(2) Uani 1 1 d . . . . .
H33A H 1.0083 0.4239 0.5944 0.043 Uiso 1 1 calc R U . . .
H33B H 1.1088 0.3824 0.6425 0.043 Uiso 1 1 calc R U . . .
H33C H 1.0039 0.3326 0.6403 0.043 Uiso 1 1 calc R U . . .
C41 C 1.3521(6) 0.0343(6) 0.2136(5) 0.028(2) Uani 1 1 d . . . . .
H41A H 1.3267 0.0396 0.1609 0.042 Uiso 1 1 calc R U . . .
H41B H 1.4129 -0.0030 0.2226 0.042 Uiso 1 1 calc R U . . .
H41C H 1.3676 0.0949 0.2346 0.042 Uiso 1 1 calc R U . . .
C42 C 1.3079(6) -0.0182(6) 0.3318(5) 0.0257(19) Uani 1 1 d . . . . .
H42A H 1.3658 -0.0590 0.3431 0.039 Uiso 1 1 calc R U . . .
H42B H 1.2529 -0.0430 0.3526 0.039 Uiso 1 1 calc R U . . .
H42C H 1.3264 0.0418 0.3530 0.039 Uiso 1 1 calc R U . . .
C43 C 1.2455(6) -0.1026(6) 0.2139(6) 0.040(3) Uani 1 1 d . . . . .
H43A H 1.2249 -0.0958 0.1608 0.059 Uiso 1 1 calc R U . . .
H43B H 1.1899 -0.1279 0.2336 0.059 Uiso 1 1 calc R U . . .
H43C H 1.3032 -0.1436 0.2251 0.059 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 Se1 2.3532(10) . ?
Pd1 Cl2 2.3550(18) . ?
Pd1 Se2 2.3689(10) . ?
Pd1 Cl1 2.374(2) . ?
Pd1 Pd2 3.0903(10) . ?
Pd2 Cl4 2.315(2) . ?
Pd2 Cl3 2.3138(19) . ?
Pd2 Se6 2.3520(10) . ?
Pd2 Se5 2.3647(10) . ?
Se1 N1 1.799(6) . ?
Se1 N3 1.871(7) . ?
Se2 N2 1.808(6) . ?
Se2 N1 1.883(7) . ?
Se3 N2 1.873(6) . ?
Se3 Se4 2.3293(12) . ?
Se4 N3 1.870(7) . ?
Se5 N4 1.811(6) . ?
Se5 Cl5 2.233(2) . ?
Se6 N4 1.825(6) . ?
Se6 Cl6 2.250(2) . ?
N1 C1 1.515(9) . ?
N2 C2 1.523(9) . ?
N3 C3 1.520(9) . ?
N4 C4 1.512(9) . ?
N5 C5 1.144(12) . ?
C1 C13 1.482(12) . ?
C1 C12 1.515(12) . ?
C1 C11 1.538(12) . ?
C2 C21 1.521(12) . ?
C2 C23 1.525(11) . ?
C2 C22 1.528(11) . ?
C3 C32 1.518(11) . ?
C3 C33 1.540(11) . ?
C3 C31 1.541(12) . ?
C4 C41 1.497(11) . ?
C4 C42 1.536(11) . ?
C4 C43 1.532(12) . ?
C5 C6 1.452(14) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 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
Se1 Pd1 Cl2 93.78(5) . . ?
Se1 Pd1 Se2 77.67(3) . . ?
Cl2 Pd1 Se2 169.55(6) . . ?
Se1 Pd1 Cl1 172.91(5) . . ?
Cl2 Pd1 Cl1 93.28(7) . . ?
Se2 Pd1 Cl1 95.25(5) . . ?
Se1 Pd1 Pd2 98.64(3) . . ?
Cl2 Pd1 Pd2 81.72(6) . . ?
Se2 Pd1 Pd2 93.53(4) . . ?
Cl1 Pd1 Pd2 81.69(5) . . ?
Cl4 Pd2 Cl3 94.45(7) . . ?
Cl4 Pd2 Se6 93.70(5) . . ?
Cl3 Pd2 Se6 171.27(6) . . ?
Cl4 Pd2 Se5 170.66(5) . . ?
Cl3 Pd2 Se5 94.69(6) . . ?
Se6 Pd2 Se5 77.07(3) . . ?
Cl4 Pd2 Pd1 89.69(6) . . ?
Cl3 Pd2 Pd1 91.69(6) . . ?
Se6 Pd2 Pd1 91.47(4) . . ?
Se5 Pd2 Pd1 91.96(3) . . ?
N1 Se1 N3 101.1(3) . . ?
N1 Se1 Pd1 88.8(2) . . ?
N3 Se1 Pd1 107.8(2) . . ?
N2 Se2 N1 109.6(3) . . ?
N2 Se2 Pd1 99.20(17) . . ?
N1 Se2 Pd1 86.42(17) . . ?
N2 Se3 Se4 101.2(2) . . ?
N3 Se4 Se3 108.5(2) . . ?
N4 Se5 Cl5 100.8(2) . . ?
N4 Se5 Pd2 87.4(2) . . ?
Cl5 Se5 Pd2 98.74(7) . . ?
N4 Se6 Cl6 101.0(2) . . ?
N4 Se6 Pd2 87.46(19) . . ?
Cl6 Se6 Pd2 94.25(7) . . ?
C1 N1 Se1 122.8(5) . . ?
C1 N1 Se2 127.3(5) . . ?
Se1 N1 Se2 107.0(3) . . ?
C2 N2 Se2 121.6(5) . . ?
C2 N2 Se3 118.7(5) . . ?
Se2 N2 Se3 116.6(3) . . ?
C3 N3 Se4 117.1(5) . . ?
C3 N3 Se1 116.6(5) . . ?
Se4 N3 Se1 118.1(3) . . ?
C4 N4 Se5 127.9(5) . . ?
C4 N4 Se6 124.0(5) . . ?
Se5 N4 Se6 107.8(3) . . ?
C13 C1 N1 110.9(6) . . ?
C13 C1 C12 110.6(8) . . ?
N1 C1 C12 109.3(7) . . ?
C13 C1 C11 108.9(8) . . ?
N1 C1 C11 108.8(6) . . ?
C12 C1 C11 108.3(8) . . ?
C21 C2 C23 110.6(7) . . ?
C21 C2 N2 111.4(6) . . ?
C23 C2 N2 109.8(6) . . ?
C21 C2 C22 109.6(7) . . ?
C23 C2 C22 108.9(7) . . ?
N2 C2 C22 106.5(6) . . ?
C32 C3 N3 112.7(7) . . ?
C32 C3 C33 110.0(7) . . ?
N3 C3 C33 106.2(6) . . ?
C32 C3 C31 111.7(6) . . ?
N3 C3 C31 107.9(6) . . ?
C33 C3 C31 108.1(7) . . ?
C41 C4 N4 109.7(6) . . ?
C41 C4 C42 112.5(7) . . ?
N4 C4 C42 106.7(6) . . ?
C41 C4 C43 110.2(8) . . ?
N4 C4 C43 106.9(6) . . ?
C42 C4 C43 110.6(8) . . ?
N5 C5 C6 178.6(10) . . ?
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 . . ?
C1 C11 H11A 109.5 . . ?
C1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C1 C12 H12A 109.5 . . ?
C1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C1 C13 H13A 109.5 . . ?
C1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C2 C21 H21A 109.5 . . ?
C2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C2 C22 H22A 109.5 . . ?
C2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C2 C23 H23A 109.5 . . ?
C2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C3 C31 H31A 109.5 . . ?
C3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C3 C32 H32A 109.5 . . ?
C3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C3 C33 H33A 109.5 . . ?
C3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C4 C41 H41A 109.5 . . ?
C4 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C4 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C4 C42 H42A 109.5 . . ?
C4 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C4 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C4 C43 H43A 109.5 . . ?
C4 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C4 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 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
N3 Se1 N1 C1 92.5(6) . . . . ?
Pd1 Se1 N1 C1 -159.7(6) . . . . ?
N3 Se1 N1 Se2 -105.4(4) . . . . ?
Pd1 Se1 N1 Se2 2.4(3) . . . . ?
N2 Se2 N1 C1 -102.9(6) . . . . ?
Pd1 Se2 N1 C1 158.6(6) . . . . ?
N2 Se2 N1 Se1 96.1(3) . . . . ?
Pd1 Se2 N1 Se1 -2.4(3) . . . . ?
N1 Se2 N2 C2 96.9(6) . . . . ?
Pd1 Se2 N2 C2 -173.7(5) . . . . ?
N1 Se2 N2 Se3 -62.8(4) . . . . ?
Pd1 Se2 N2 Se3 26.6(4) . . . . ?
Se4 Se3 N2 C2 -92.1(5) . . . . ?
Se4 Se3 N2 Se2 68.2(3) . . . . ?
Se3 Se4 N3 C3 -95.8(5) . . . . ?
Se3 Se4 N3 Se1 51.7(4) . . . . ?
N1 Se1 N3 C3 178.2(6) . . . . ?
Pd1 Se1 N3 C3 85.9(6) . . . . ?
N1 Se1 N3 Se4 30.7(4) . . . . ?
Pd1 Se1 N3 Se4 -61.7(4) . . . . ?
Cl5 Se5 N4 C4 -81.1(6) . . . . ?
Pd2 Se5 N4 C4 -179.5(6) . . . . ?
Cl5 Se5 N4 Se6 94.1(3) . . . . ?
Pd2 Se5 N4 Se6 -4.3(3) . . . . ?
Cl6 Se6 N4 C4 86.0(6) . . . . ?
Pd2 Se6 N4 C4 179.8(6) . . . . ?
Cl6 Se6 N4 Se5 -89.5(3) . . . . ?
Pd2 Se6 N4 Se5 4.3(3) . . . . ?
Se1 N1 C1 C13 46.9(9) . . . . ?
Se2 N1 C1 C13 -111.4(8) . . . . ?
Se1 N1 C1 C12 169.1(6) . . . . ?
Se2 N1 C1 C12 10.8(10) . . . . ?
Se1 N1 C1 C11 -72.8(8) . . . . ?
Se2 N1 C1 C11 128.8(7) . . . . ?
Se2 N2 C2 C21 -99.4(7) . . . . ?
Se3 N2 C2 C21 59.9(8) . . . . ?
Se2 N2 C2 C23 23.4(9) . . . . ?
Se3 N2 C2 C23 -177.4(5) . . . . ?
Se2 N2 C2 C22 141.1(6) . . . . ?
Se3 N2 C2 C22 -59.6(8) . . . . ?
Se4 N3 C3 C32 56.0(8) . . . . ?
Se1 N3 C3 C32 -91.9(7) . . . . ?
Se4 N3 C3 C33 -64.5(8) . . . . ?
Se1 N3 C3 C33 147.6(6) . . . . ?
Se4 N3 C3 C31 179.8(5) . . . . ?
Se1 N3 C3 C31 31.9(8) . . . . ?
Se5 N4 C4 C41 129.6(7) . . . . ?
Se6 N4 C4 C41 -45.0(9) . . . . ?
Se5 N4 C4 C42 -108.3(7) . . . . ?
Se6 N4 C4 C42 77.1(8) . . . . ?
Se5 N4 C4 C43 10.1(10) . . . . ?
Se6 N4 C4 C43 -164.4(6) . . . . ?

_refine_diff_density_max         1.334
_refine_diff_density_min         -1.887
_refine_diff_density_rms         0.252

# start Validation Reply Form
_vrf_PLAT910_cmpd11              
;
PROBLEM: Missing # of FCF Reflection(s) Below Th(Min) ...         11 Report
RESPONSE: Weak scattering power, strong absorption of Mo K(alfa), low
signal-to-noise
;
# end Validation Reply Form

_shelxl_version_number           2013-4





_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
