# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021

####################################################################### 
# 
# 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_CC54_b_a
_database_code_depnum_ccdc_archive 'CCDC 2045039'
loop_
_audit_author_name
_audit_author_address
'Barbara Tirloni'
;Universidade Federal de Santa Maria
Brazil
;
_audit_update_record             
;
2020-11-17 deposited with the CCDC.	2021-08-30 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H24 F14 N4 P2 Pd2 Se2'
_chemical_formula_weight         1163.21

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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   16.4295(8)
_cell_length_b                   14.9858(8)
_cell_length_c                   16.3738(10)
_cell_angle_alpha                90
_cell_angle_beta                 118.122(2)
_cell_angle_gamma                90
_cell_volume                     3555.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    51136
_cell_measurement_theta_min      2.77
_cell_measurement_theta_max      27.14

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.173
_exptl_crystal_F_000             2240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    3.256
_shelx_estimated_absorpt_T_min   0.245
_shelx_estimated_absorpt_T_max   0.562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3791
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus X ray tube'
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100 diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51136
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.489
_diffrn_reflns_theta_max         27.202
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7874
_reflns_number_gt                7004
_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       'APEX3 v2015.5-2 (Bruker AXS Inc., 2015)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXT 2018 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2018)'
_computing_molecular_graphics    'Diamond (version 4.4.1)'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0209P)²+6.9902P] 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         7874
_refine_ls_number_parameters     493
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0252
_refine_ls_wR_factor_ref         0.0569
_refine_ls_wR_factor_gt          0.0545
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.004
_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 0.80821(2) 0.49010(2) 0.53367(2) 0.01047(4) Uani 1 1 d . U . . .
C1 C 0.63831(17) 0.52293(17) 0.59272(18) 0.0114(5) Uani 1 1 d . . . . .
N1 N 0.94170(14) 0.44866(14) 0.57266(15) 0.0116(4) Uani 1 1 d . . . . .
F1 F 0.94252(15) 0.31109(14) 0.74145(16) 0.0395(5) Uani 1 1 d . . . . .
P1 P 0.88352(5) 0.24152(5) 0.76524(5) 0.01465(14) Uani 1 1 d . . . . .
SE1 Se 0.65279(2) 0.54442(2) 0.48408(2) 0.01005(4) Uani 1 1 d . U . . .
PD2 Pd 0.69406(2) 0.70062(2) 0.51497(2) 0.01005(4) Uani 1 1 d . U . . .
C2 C 0.68843(18) 0.45678(17) 0.65581(19) 0.0138(5) Uani 1 1 d . . . . .
H2 H 0.727909 0.418607 0.644073 0.017 Uiso 1 1 calc R U . . .
N2 N 0.78389(15) 0.35877(14) 0.48730(16) 0.0134(4) Uani 1 1 d . . . . .
F2 F 0.82414(14) 0.17123(13) 0.78911(14) 0.0338(5) Uani 1 1 d . . . . .
P2 P 0.40705(5) 0.34652(5) 0.78671(5) 0.01493(14) Uani 1 1 d . . . . .
SE2 Se 0.84413(2) 0.63646(2) 0.59977(2) 0.01047(4) Uani 1 1 d . U . . .
F7 F 0.37417(13) 0.28196(12) 0.84363(14) 0.0306(4) Uani 1 1 d . . . . .
F6 F 0.80040(12) 0.24947(13) 0.66205(12) 0.0297(4) Uani 1 1 d . . . . .
C6 C 0.57813(17) 0.57733(18) 0.6088(2) 0.0154(5) Uani 1 1 d . . . . .
H6 H 0.542823 0.621658 0.564835 0.018 Uiso 1 1 calc R U . . .
F5 F 0.84026(13) 0.32073(12) 0.79732(13) 0.0297(4) Uani 1 1 d . . . . .
C5 C 0.56982(18) 0.56684(18) 0.6887(2) 0.0171(6) Uani 1 1 d . . . . .
H5 H 0.528914 0.603144 0.700168 0.021 Uiso 1 1 calc R U . . .
F4 F 0.92594(13) 0.16101(13) 0.73318(13) 0.0317(4) Uani 1 1 d . . . . .
C4 C 0.62248(18) 0.50242(18) 0.75055(19) 0.0150(5) Uani 1 1 d . . . . .
N4 N 0.73066(15) 0.83290(14) 0.54802(15) 0.0124(4) Uani 1 1 d . . . . .
F3 F 0.96524(12) 0.23260(13) 0.86871(12) 0.0304(4) Uani 1 1 d . . . . .
C3 C 0.68070(18) 0.44659(17) 0.73597(19) 0.0152(5) Uani 1 1 d . . . . .
H3 H 0.714971 0.401889 0.779979 0.018 Uiso 1 1 calc R U . . .
N3 N 0.56700(14) 0.76053(14) 0.43775(15) 0.0115(4) Uani 1 1 d . . . . .
F8 F 0.44135(14) 0.40984(13) 0.73151(13) 0.0341(5) Uani 1 1 d . . . . .
F9 F 0.48635(12) 0.38478(11) 0.88349(12) 0.0240(4) Uani 1 1 d . . . . .
C9 C 0.85347(17) 0.60901(17) 0.71900(18) 0.0130(5) Uani 1 1 d . . . . .
F10 F 0.47679(12) 0.27007(12) 0.78922(14) 0.0302(4) Uani 1 1 d . . . . .
C10 C 0.91073(18) 0.53907(19) 0.7700(2) 0.0175(6) Uani 1 1 d . . . . .
H10 H 0.943791 0.506069 0.745685 0.021 Uiso 1 1 calc R U . . .
F11 F 0.32846(12) 0.30609(13) 0.69118(13) 0.0277(4) Uani 1 1 d . . . . .
C11 C 0.91965(19) 0.5175(2) 0.8559(2) 0.0205(6) Uani 1 1 d . . . . .
H11 H 0.958833 0.470195 0.891476 0.025 Uiso 1 1 calc R U . . .
F12 F 0.33782(13) 0.42164(13) 0.78518(14) 0.0345(5) Uani 1 1 d . . . . .
C12 C 0.87000(19) 0.5666(2) 0.88855(19) 0.0192(6) Uani 1 1 d . . . . .
C14 C 0.80493(18) 0.65819(17) 0.75401(19) 0.0144(5) Uani 1 1 d . . . . .
H14 H 0.766389 0.706176 0.719219 0.017 Uiso 1 1 calc R U . . .
F14 F 0.87571(13) 0.54342(13) 0.97124(12) 0.0292(4) Uani 1 1 d . . . . .
C13 C 0.81320(19) 0.63661(18) 0.8403(2) 0.0177(6) Uani 1 1 d . . . . .
H13 H 0.780540 0.669297 0.865318 0.021 Uiso 1 1 calc R U . . .
F13 F 0.61968(12) 0.49459(12) 0.83199(12) 0.0225(4) Uani 1 1 d . . . . .
C16 C 1.10504(18) 0.46592(18) 0.63490(19) 0.0157(5) Uani 1 1 d . . . . .
H16 H 1.157993 0.503210 0.662333 0.019 Uiso 1 1 calc R U . . .
C15 C 1.01797(18) 0.49962(18) 0.61095(18) 0.0130(5) Uani 1 1 d . . . . .
H15 H 1.012085 0.560918 0.622025 0.016 Uiso 1 1 calc R U . . .
C17 C 1.11292(19) 0.37670(19) 0.6179(2) 0.0192(6) Uani 1 1 d . . . . .
H17 H 1.171667 0.351681 0.633848 0.023 Uiso 1 1 calc R U . . .
C18 C 1.03422(19) 0.32422(19) 0.5773(2) 0.0181(6) Uani 1 1 d . . . . .
H18 H 1.038486 0.263098 0.564373 0.022 Uiso 1 1 calc R U . . .
C19 C 0.94929(18) 0.36157(17) 0.55570(18) 0.0119(5) Uani 1 1 d . . . . .
C20 C 0.86194(18) 0.31056(17) 0.51264(18) 0.0123(5) Uani 1 1 d . . . . .
C21 C 0.85849(19) 0.21901(18) 0.4984(2) 0.0160(5) Uani 1 1 d . . . . .
H21 H 0.913706 0.185833 0.516971 0.019 Uiso 1 1 calc R U . . .
C22 C 0.7734(2) 0.17657(19) 0.4566(2) 0.0186(6) Uani 1 1 d . . . . .
H22 H 0.769834 0.113960 0.446399 0.022 Uiso 1 1 calc R U . . .
C23 C 0.6940(2) 0.22608(19) 0.4301(2) 0.0208(6) Uani 1 1 d . . . . .
H23 H 0.635037 0.198317 0.401080 0.025 Uiso 1 1 calc R U . . .
C24 C 0.70217(19) 0.31735(19) 0.4467(2) 0.0187(6) Uani 1 1 d . . . . .
H24 H 0.647704 0.351634 0.428609 0.022 Uiso 1 1 calc R U . . .
C25 C 0.48684(18) 0.71970(18) 0.38247(19) 0.0151(5) Uani 1 1 d . . . . .
H25 H 0.485917 0.656543 0.377050 0.018 Uiso 1 1 calc R U . . .
C26 C 0.40568(19) 0.76665(19) 0.3332(2) 0.0182(6) Uani 1 1 d . . . . .
H26 H 0.349544 0.735986 0.296155 0.022 Uiso 1 1 calc R U . . .
C27 C 0.40708(19) 0.85850(19) 0.3386(2) 0.0191(6) Uani 1 1 d . . . . .
H27 H 0.352300 0.892056 0.304116 0.023 Uiso 1 1 calc R U . . .
C28 C 0.48980(19) 0.90115(18) 0.3951(2) 0.0169(6) Uani 1 1 d . . . . .
H28 H 0.492324 0.964416 0.399200 0.020 Uiso 1 1 calc R U . . .
C29 C 0.56867(18) 0.85088(17) 0.44536(18) 0.0124(5) Uani 1 1 d . . . . .
C30 C 0.65845(18) 0.89048(17) 0.50948(19) 0.0128(5) Uani 1 1 d . . . . .
C31 C 0.67038(19) 0.98054(18) 0.53184(19) 0.0162(5) Uani 1 1 d . . . . .
H31 H 0.619620 1.020452 0.504093 0.019 Uiso 1 1 calc R U . . .
C32 C 0.7567(2) 1.01184(18) 0.5948(2) 0.0182(6) Uani 1 1 d . . . . .
H32 H 0.765503 1.073135 0.611581 0.022 Uiso 1 1 calc R U . . .
C33 C 0.82973(19) 0.95307(19) 0.63296(19) 0.0177(6) Uani 1 1 d . . . . .
H33 H 0.889638 0.973319 0.675845 0.021 Uiso 1 1 calc R U . . .
C34 C 0.81433(18) 0.86389(18) 0.60770(19) 0.0151(5) Uani 1 1 d . . . . .
H34 H 0.864768 0.823454 0.633580 0.018 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 N1 2.070(2) . ?
PD1 N2 2.079(2) . ?
PD1 SE2 2.3935(3) . ?
PD1 SE1 2.4265(3) . ?
C1 C2 1.388(4) . ?
C1 C6 1.399(4) . ?
C1 SE1 1.930(3) . ?
N1 C15 1.344(3) . ?
N1 C19 1.352(3) . ?
F1 P1 1.592(2) . ?
P1 F5 1.5943(18) . ?
P1 F3 1.5957(19) . ?
P1 F6 1.5996(18) . ?
P1 F4 1.6006(18) . ?
P1 F2 1.6043(19) . ?
SE1 PD2 2.4232(3) . ?
PD2 N3 2.067(2) . ?
PD2 N4 2.068(2) . ?
PD2 SE2 2.3884(3) . ?
C2 C3 1.385(4) . ?
C2 H2 0.9500 . ?
N2 C24 1.337(3) . ?
N2 C20 1.355(3) . ?
P2 F8 1.5859(19) . ?
P2 F12 1.5920(19) . ?
P2 F7 1.6035(19) . ?
P2 F11 1.6053(18) . ?
P2 F10 1.6071(19) . ?
P2 F9 1.6096(18) . ?
SE2 C9 1.929(3) . ?
C6 C5 1.386(4) . ?
C6 H6 0.9500 . ?
C5 C4 1.371(4) . ?
C5 H5 0.9500 . ?
C4 F13 1.361(3) . ?
C4 C3 1.374(4) . ?
N4 C34 1.339(3) . ?
N4 C30 1.358(3) . ?
C3 H3 0.9500 . ?
N3 C25 1.343(3) . ?
N3 C29 1.359(3) . ?
C9 C14 1.392(4) . ?
C9 C10 1.393(4) . ?
C10 C11 1.382(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.380(4) . ?
C11 H11 0.9500 . ?
C12 F14 1.358(3) . ?
C12 C13 1.378(4) . ?
C14 C13 1.392(4) . ?
C14 H14 0.9500 . ?
C13 H13 0.9500 . ?
C16 C17 1.384(4) . ?
C16 C15 1.388(4) . ?
C16 H16 0.9500 . ?
C15 H15 0.9500 . ?
C17 C18 1.386(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.386(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.479(4) . ?
C20 C21 1.388(4) . ?
C21 C22 1.387(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.382(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.382(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.379(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.388(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.385(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.473(4) . ?
C30 C31 1.388(4) . ?
C31 C32 1.384(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.378(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.386(4) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?

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 PD1 N2 79.75(9) . . ?
N1 PD1 SE2 97.81(6) . . ?
N2 PD1 SE2 175.21(6) . . ?
N1 PD1 SE1 177.33(6) . . ?
N2 PD1 SE1 101.80(6) . . ?
SE2 PD1 SE1 80.802(10) . . ?
C2 C1 C6 120.0(3) . . ?
C2 C1 SE1 121.2(2) . . ?
C6 C1 SE1 118.8(2) . . ?
C15 N1 C19 119.2(2) . . ?
C15 N1 PD1 126.37(18) . . ?
C19 N1 PD1 114.40(17) . . ?
F1 P1 F5 90.60(11) . . ?
F1 P1 F3 90.58(12) . . ?
F5 P1 F3 89.73(10) . . ?
F1 P1 F6 90.45(12) . . ?
F5 P1 F6 90.07(10) . . ?
F3 P1 F6 178.95(12) . . ?
F1 P1 F4 90.23(11) . . ?
F5 P1 F4 179.17(12) . . ?
F3 P1 F4 90.37(10) . . ?
F6 P1 F4 89.81(10) . . ?
F1 P1 F2 179.86(13) . . ?
F5 P1 F2 89.54(11) . . ?
F3 P1 F2 89.44(11) . . ?
F6 P1 F2 89.53(11) . . ?
F4 P1 F2 89.64(11) . . ?
C1 SE1 PD2 96.48(7) . . ?
C1 SE1 PD1 101.72(8) . . ?
PD2 SE1 PD1 96.166(11) . . ?
N3 PD2 N4 80.16(8) . . ?
N3 PD2 SE2 176.83(6) . . ?
N4 PD2 SE2 98.08(6) . . ?
N3 PD2 SE1 100.91(6) . . ?
N4 PD2 SE1 177.17(6) . . ?
SE2 PD2 SE1 80.973(10) . . ?
C3 C2 C1 119.8(2) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C24 N2 C20 119.2(2) . . ?
C24 N2 PD1 126.58(19) . . ?
C20 N2 PD1 113.67(17) . . ?
F8 P2 F12 90.63(12) . . ?
F8 P2 F7 179.01(12) . . ?
F12 P2 F7 90.11(11) . . ?
F8 P2 F11 90.53(11) . . ?
F12 P2 F11 90.63(10) . . ?
F7 P2 F11 90.11(10) . . ?
F8 P2 F10 90.03(11) . . ?
F12 P2 F10 179.31(12) . . ?
F7 P2 F10 89.22(11) . . ?
F11 P2 F10 89.55(10) . . ?
F8 P2 F9 90.44(10) . . ?
F12 P2 F9 90.26(10) . . ?
F7 P2 F9 88.90(10) . . ?
F11 P2 F9 178.68(11) . . ?
F10 P2 F9 89.55(10) . . ?
C9 SE2 PD2 104.01(8) . . ?
C9 SE2 PD1 98.47(8) . . ?
PD2 SE2 PD1 97.993(11) . . ?
C5 C6 C1 120.3(3) . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
C4 C5 C6 117.9(3) . . ?
C4 C5 H5 121.0 . . ?
C6 C5 H5 121.0 . . ?
F13 C4 C5 118.9(2) . . ?
F13 C4 C3 117.8(2) . . ?
C5 C4 C3 123.3(3) . . ?
C34 N4 C30 119.3(2) . . ?
C34 N4 PD2 126.52(18) . . ?
C30 N4 PD2 113.88(17) . . ?
C4 C3 C2 118.7(3) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C25 N3 C29 119.1(2) . . ?
C25 N3 PD2 126.93(18) . . ?
C29 N3 PD2 113.94(17) . . ?
C14 C9 C10 120.5(3) . . ?
C14 C9 SE2 121.1(2) . . ?
C10 C9 SE2 118.5(2) . . ?
C11 C10 C9 120.3(3) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C12 C11 C10 118.1(3) . . ?
C12 C11 H11 121.0 . . ?
C10 C11 H11 121.0 . . ?
F14 C12 C13 118.4(3) . . ?
F14 C12 C11 118.3(3) . . ?
C13 C12 C11 123.3(3) . . ?
C13 C14 C9 119.6(3) . . ?
C13 C14 H14 120.2 . . ?
C9 C14 H14 120.2 . . ?
C12 C13 C14 118.3(3) . . ?
C12 C13 H13 120.9 . . ?
C14 C13 H13 120.9 . . ?
C17 C16 C15 118.4(3) . . ?
C17 C16 H16 120.8 . . ?
C15 C16 H16 120.8 . . ?
N1 C15 C16 122.4(2) . . ?
N1 C15 H15 118.8 . . ?
C16 C15 H15 118.8 . . ?
C16 C17 C18 119.3(3) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C19 C18 C17 119.5(3) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
N1 C19 C18 121.1(2) . . ?
N1 C19 C20 115.7(2) . . ?
C18 C19 C20 123.2(2) . . ?
N2 C20 C21 121.2(2) . . ?
N2 C20 C19 115.8(2) . . ?
C21 C20 C19 123.0(2) . . ?
C22 C21 C20 119.2(3) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C23 C22 C21 119.5(3) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C23 C24 118.5(3) . . ?
C22 C23 H23 120.7 . . ?
C24 C23 H23 120.7 . . ?
N2 C24 C23 122.4(3) . . ?
N2 C24 H24 118.8 . . ?
C23 C24 H24 118.8 . . ?
N3 C25 C26 122.1(2) . . ?
N3 C25 H25 119.0 . . ?
C26 C25 H25 119.0 . . ?
C27 C26 C25 119.3(3) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C26 C27 C28 118.9(3) . . ?
C26 C27 H27 120.5 . . ?
C28 C27 H27 120.5 . . ?
C29 C28 C27 119.6(2) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
N3 C29 C28 121.0(2) . . ?
N3 C29 C30 115.9(2) . . ?
C28 C29 C30 123.1(2) . . ?
N4 C30 C31 120.8(2) . . ?
N4 C30 C29 115.9(2) . . ?
C31 C30 C29 123.3(2) . . ?
C32 C31 C30 119.6(3) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C33 C32 C31 119.2(3) . . ?
C33 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
C32 C33 C34 118.9(3) . . ?
C32 C33 H33 120.5 . . ?
C34 C33 H33 120.5 . . ?
N4 C34 C33 122.1(3) . . ?
N4 C34 H34 118.9 . . ?
C33 C34 H34 118.9 . . ?

_refine_diff_density_max         1.169
_refine_diff_density_min         -1.893
_refine_diff_density_rms         0.106

####################################################################### 
# 
# 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_CC57
_database_code_depnum_ccdc_archive 'CCDC 2044733'
loop_
_audit_author_name
_audit_author_address
'Barbara Tirloni'
;Universidade Federal de Santa Maria
Brazil
;
_audit_update_record             
;
2021-08-25 deposited with the CCDC.	2021-08-30 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C56 H60 F12 N4 P2 Pd3 Se4, 2C2H3N'
_chemical_formula_sum            'C60 H66 F12 N6 P2 Pd3 Se4'
_chemical_formula_iupac          ?
_chemical_formula_weight         1796.16

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   12.4503(7)
_cell_length_b                   15.3071(10)
_cell_length_c                   34.150(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.411(2)
_cell_angle_gamma                90
_cell_volume                     6508.1(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9970
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      24.68
_cell_measurement_temperature    103.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.833
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3520

_exptl_absorpt_coefficient_mu    3.184
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_T_max  0.94

_exptl_special_details           
;
;

_diffrn_ambient_temperature      103.(2)

_diffrn_source                   'microfocus X ray tube'
_diffrn_source_type              'Incoatex I\mS High Brilliance'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Incoatec Montel two dimensional X ray optics'

_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100 diffractometer'
_diffrn_measurement_method       '0.5 ° ω & φ scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            70138
_diffrn_reflns_av_R_equivalents  0.1155
_diffrn_reflns_av_unetI/netI     0.0708
_diffrn_reflns_theta_min         2.19
_diffrn_reflns_theta_max         24.76
_diffrn_reflns_theta_full        24.76
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40

_refine_special_details          
;
;

_reflns_number_total             11119
_reflns_number_gt                8019
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0451
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.0816
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_number_reflns         11119
_refine_ls_number_parameters     786
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0210P)²+20.8617P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.343
_refine_diff_density_min         -1.224
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX3 v2015.5-2 (Bruker AXS Inc., 2015)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXT 2018 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2018)'
_computing_molecular_graphics    'Diamond (version 4.4.1)'
_computing_publication_material  'Bruker SHELXTL'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd1 0.62508(3) 0.75901(3) 0.36092(2) 0.01253(11) Uani d . . . 1 . .
C C1 0.7600(4) 0.8047(4) 0.28846(17) 0.0146(14) Uani d . . . 1 . .
H H1 0.709023 0.771122 0.274108 0.018 Uiso calc U . R 1 . .
N N1 0.7481(4) 0.8119(3) 0.32703(14) 0.0152(11) Uani d . . . 1 . .
F F1 -0.4946(3) 0.4343(3) 0.29937(11) 0.0481(12) Uani d . . . 1 . .
P P1 -0.46140(13) 0.40076(11) 0.34196(5) 0.0224(4) Uani d . . . 1 . .
Se Se1 0.51546(4) 0.68881(4) 0.31092(2) 0.01172(14) Uani d . . . 1 . .
Pd Pd3 0.07445(3) 0.69908(3) 0.33856(2) 0.01206(11) Uani d . . . 1 . .
C C3 0.9174(5) 0.8931(4) 0.28924(19) 0.0211(15) Uani d . . . 1 . .
H H3 0.975251 0.921515 0.27645 0.025 Uiso calc U . R 1 . .
N N3 -0.0552(4) 0.6612(3) 0.37383(14) 0.0145(12) Uani d . . . 1 . .
F F3 -0.3364(3) 0.4033(2) 0.32954(12) 0.0378(10) Uani d . . . 1 . .
Se Se3 0.19767(4) 0.76257(4) 0.38553(2) 0.01291(14) Uani d . . . 1 . .
Se Se4 0.22279(4) 0.74145(4) 0.29682(2) 0.01110(14) Uani d . . . 1 . .
C C4 0.9051(5) 0.9002(4) 0.32929(19) 0.0195(15) Uani d . . . 1 . .
H H4 0.955873 0.93277 0.344206 0.023 Uiso calc U . R 1 . .
N N4 -0.0316(3) 0.6515(3) 0.29631(15) 0.0145(12) Uani d . . . 1 . .
F F4 -0.4535(3) 0.4991(2) 0.35693(12) 0.0377(11) Uani d . . . 1 . .
F F5 -0.5837(3) 0.3978(2) 0.35391(12) 0.0343(10) Uani d . . . 1 . .
C C5 0.8201(5) 0.8606(4) 0.34785(18) 0.0163(14) Uani d . . . 1 . .
F F9 0.8878(4) 0.8051(3) 0.61038(13) 0.0622(14) Uani d . . . 1 . .
C C9 0.7685(5) 0.8562(4) 0.4694(2) 0.0243(16) Uani d . . . 1 . .
H H9 0.756227 0.851516 0.496721 0.029 Uiso calc U . R 1 . .
F F8 0.9060(3) 0.8037(3) 0.54446(11) 0.0405(11) Uani d . . . 1 . .
C C8 0.8490(5) 0.9086(4) 0.45537(19) 0.0238(16) Uani d . . . 1 . .
H H8 0.892364 0.941585 0.472954 0.029 Uiso calc U . R 1 . .
F F7 0.9580(3) 0.9386(3) 0.61302(12) 0.0539(13) Uani d . . . 1 . .
C C7 0.8663(5) 0.9131(4) 0.41578(18) 0.0195(15) Uani d . . . 1 . .
H H7 0.922066 0.949116 0.405896 0.023 Uiso calc U . R 1 . .
F F6 -0.4677(3) 0.3024(2) 0.32624(13) 0.0446(11) Uani d . . . 1 . .
C C6 0.8026(4) 0.8651(4) 0.39018(17) 0.0126(13) Uani d . . . 1 . .
F F10 0.8122(3) 0.9084(3) 0.57455(15) 0.0579(14) Uani d . . . 1 . .
C C10 0.7060(5) 0.8105(4) 0.44308(18) 0.0214(15) Uani d . . . 1 . .
H H10 0.650168 0.774396 0.452778 0.026 Uiso calc U . R 1 . .
F F11 0.9703(4) 0.9396(3) 0.54718(14) 0.0697(16) Uani d . . . 1 . .
C C11 -0.0642(5) 0.6725(4) 0.41218(19) 0.0211(15) Uani d . . . 1 . .
H H11 -0.011633 0.706391 0.425537 0.025 Uiso calc U . R 1 . .
C C12 -0.1471(5) 0.6368(4) 0.43332(19) 0.0232(16) Uani d . . . 1 . .
H H12 -0.15105 0.645295 0.460822 0.028 Uiso calc U . R 1 . .
F F12 1.0481(3) 0.8347(4) 0.58279(14) 0.083(2) Uani d . . . 1 . .
C C13 -0.2244(5) 0.5882(4) 0.4138(2) 0.0274(17) Uani d . . . 1 . .
H H13 -0.281728 0.562399 0.427877 0.033 Uiso calc U . R 1 . .
C C15 -0.1310(5) 0.6142(4) 0.35419(19) 0.0188(15) Uani d . . . 1 . .
C C14 -0.2177(5) 0.5777(4) 0.3741(2) 0.0227(16) Uani d . . . 1 . .
H H14 -0.271445 0.545949 0.360271 0.027 Uiso calc U . R 1 . .
C C18 -0.1780(5) 0.5720(4) 0.2468(2) 0.0253(16) Uani d . . . 1 . .
H H18 -0.226864 0.543227 0.229617 0.03 Uiso calc U . R 1 . .
C C17 -0.1926(5) 0.5684(4) 0.2866(2) 0.0224(16) Uani d . . . 1 . .
H H17 -0.252058 0.53768 0.297194 0.027 Uiso calc U . R 1 . .
C C16 -0.1197(4) 0.6102(4) 0.31139(18) 0.0131(14) Uani d . . . 1 . .
C C19 -0.0912(5) 0.6181(4) 0.23171(19) 0.0209(15) Uani d . . . 1 . .
H H19 -0.080883 0.622881 0.204257 0.025 Uiso calc U . R 1 . .
C C23 0.4185(5) 0.8973(4) 0.47937(19) 0.0240(16) Uani d . . . 1 . .
H H23 0.412645 0.959187 0.479131 0.029 Uiso calc U . R 1 . .
C C22 0.4411(5) 0.8534(4) 0.44433(18) 0.0213(15) Uani d . . . 1 . .
C C21 0.4525(4) 0.7618(4) 0.44519(18) 0.0186(15) Uani d . . . 1 . .
C C20 -0.0209(4) 0.6564(4) 0.25758(18) 0.0162(14) Uani d . . . 1 . .
H H20 0.038299 0.687997 0.247401 0.019 Uiso calc U . R 1 . .
N N1S -0.2869(5) 0.6359(5) 0.5147(2) 0.0502(19) Uani d . . . 1 . .
C C1S -0.3093(6) 0.6749(6) 0.5412(2) 0.039(2) Uani d . . . 1 . .
C C24 0.4045(5) 0.8532(5) 0.5141(2) 0.0319(18) Uani d . . . 1 . .
C C25 0.4166(5) 0.7635(5) 0.51438(19) 0.0301(17) Uani d . . . 1 . .
H H25 0.408762 0.733183 0.538451 0.036 Uiso calc U . R 1 . .
C C27 0.4510(5) 0.9059(4) 0.40729(18) 0.0205(15) Uani d . . . 1 . .
H H27A 0.431267 0.966764 0.4125 0.031 Uiso calc U . R 1 . .
H H27B 0.402985 0.881722 0.387194 0.031 Uiso calc U . R 1 . .
H H27C 0.525333 0.903488 0.398064 0.031 Uiso calc U . R 1 . .
C C26 0.4399(5) 0.7161(4) 0.48088(19) 0.0225(15) Uani d . . . 1 . .
C C28 0.3750(6) 0.9027(5) 0.5508(2) 0.046(2) Uani d . . . 1 . .
H H28A 0.298557 0.894331 0.556234 0.07 Uiso calc U . R 1 . .
H H28B 0.389572 0.965093 0.547036 0.07 Uiso calc U . R 1 . .
H H28C 0.417889 0.880872 0.572886 0.07 Uiso calc U . R 1 . .
C C29 0.4513(5) 0.6178(4) 0.48327(19) 0.0314(18) Uani d . . . 1 . .
H H29A 0.435904 0.598313 0.509993 0.047 Uiso calc U . R 1 . .
H H29B 0.524743 0.601069 0.476379 0.047 Uiso calc U . R 1 . .
H H29C 0.400546 0.590245 0.464992 0.047 Uiso calc U . R 1 . .
Pd Pd2 0.35445(3) 0.71774(3) 0.34898(2) 0.01009(11) Uani d . . . 1 . .
C C2 0.8440(5) 0.8440(4) 0.26813(19) 0.0194(15) Uani d . . . 1 . .
H H2 0.850577 0.837257 0.240599 0.023 Uiso calc U . R 1 . .
N N2 0.7208(4) 0.8149(3) 0.40437(14) 0.0148(11) Uani d . . . 1 . .
F F2 -0.4272(3) 0.3666(3) 0.38420(11) 0.0398(11) Uani d . . . 1 . .
P P2 0.93194(14) 0.87167(12) 0.57857(5) 0.0248(4) Uani d . . . 1 . .
Se Se2 0.48629(4) 0.69158(4) 0.40015(2) 0.01347(14) Uani d . . . 1 . .
C C39 0.2408(4) 0.6520(4) 0.25717(17) 0.0116(13) Uani d . . . 1 . .
C C38 0.2112(5) 0.5539(4) 0.41012(19) 0.0241(16) Uani d . . . 1 . .
H H38A 0.154816 0.555522 0.389969 0.036 Uiso calc U . R 1 . .
H H38B 0.215604 0.49492 0.421225 0.036 Uiso calc U . R 1 . .
H H38C 0.280274 0.569317 0.398412 0.036 Uiso calc U . R 1 . .
C C37 0.1000(6) 0.6072(5) 0.5495(2) 0.0428(15) Uani d . . . 1 . .
H H37A 0.164633 0.600607 0.565764 0.064 Uiso calc U . R 1 . .
H H37B 0.06475 0.550301 0.546487 0.064 Uiso calc U . R 1 . .
H H37C 0.050584 0.648222 0.562036 0.064 Uiso calc U . R 1 . .
C C36 0.1442(5) 0.8639(4) 0.46046(19) 0.0251(16) Uani d . . . 1 . .
H H36A 0.086412 0.876766 0.441705 0.038 Uiso calc U . R 1 . .
H H36B 0.212319 0.88647 0.45041 0.038 Uiso calc U . R 1 . .
H H36C 0.128365 0.89177 0.485597 0.038 Uiso calc U . R 1 . .
C C35 0.1850(5) 0.6179(4) 0.44195(19) 0.0221(15) Uani d . . . 1 . .
C C34 0.1595(6) 0.5866(5) 0.4790(2) 0.0364(19) Uani d . . . 1 . .
H H34 0.161592 0.525465 0.483691 0.044 Uiso calc U . R 1 . .
C C33 0.1311(6) 0.6421(5) 0.5093(2) 0.045(2) Uani d . . . 1 . .
C C32 0.1294(6) 0.7305(5) 0.50245(19) 0.0345(19) Uani d . . . 1 . .
H H32 0.111642 0.768482 0.523412 0.041 Uiso calc U . R 1 . .
C C31 0.1527(5) 0.7668(4) 0.46608(18) 0.0212(15) Uani d . . . 1 . .
C C30 0.1809(4) 0.7091(4) 0.43594(17) 0.0173(14) Uani d . . . 1 . .
N N2S 0.7216(7) 1.0514(6) 0.3502(2) 0.072(3) Uani d . . . 1 . .
C C2S -0.3413(6) 0.7263(6) 0.5753(2) 0.057(3) Uani d . . . 1 . .
H H2S1 -0.35167 0.78735 0.567559 0.086 Uiso calc U . R 1 . .
H H2S2 -0.285057 0.722818 0.595475 0.086 Uiso calc U . R 1 . .
H H2S3 -0.408613 0.703025 0.585753 0.086 Uiso calc U . R 1 . .
C C50 0.5138(4) 0.7595(4) 0.19375(17) 0.0139(13) Uani d . . . 1 . .
H H50 0.51853 0.728574 0.169712 0.017 Uiso calc U . R 1 . .
C C4S 0.7523(7) 1.2138(6) 0.3666(3) 0.069(3) Uani d . . . 1 . .
H H4S1 0.76708 1.245927 0.342441 0.104 Uiso calc U . R 1 . .
H H4S2 0.813119 1.220161 0.384763 0.104 Uiso calc U . R 1 . .
H H4S3 0.687274 1.237302 0.378764 0.104 Uiso calc U . R 1 . .
C C51 0.5041(5) 0.8506(4) 0.19266(18) 0.0189(15) Uani d . . . 1 . .
C C52 0.4950(4) 0.8935(4) 0.22793(17) 0.0129(9) Uani d . . . 1 . .
H H52 0.486742 0.955191 0.227595 0.015 Uiso calc U . R 1 . .
C C53 0.4974(4) 0.8514(4) 0.26400(17) 0.0129(9) Uani d . . . 1 . .
C C54 0.5266(5) 0.6148(4) 0.22698(18) 0.0183(15) Uani d . . . 1 . .
H H54A 0.526488 0.595243 0.199657 0.027 Uiso calc U . R 1 . .
H H54B 0.46595 0.588363 0.240723 0.027 Uiso calc U . R 1 . .
H H54C 0.59399 0.597077 0.239705 0.027 Uiso calc U . R 1 . .
C C55 0.5021(5) 0.8980(4) 0.15391(18) 0.0278(17) Uani d . . . 1 . .
H H55A 0.47333 0.957014 0.157621 0.042 Uiso calc U . R 1 . .
H H55B 0.456509 0.866039 0.135315 0.042 Uiso calc U . R 1 . .
H H55C 0.575267 0.901831 0.143635 0.042 Uiso calc U . R 1 . .
C C56 0.4882(4) 0.9040(4) 0.30083(17) 0.0133(13) Uani d . . . 1 . .
H H56A 0.440854 0.873861 0.319201 0.02 Uiso calc U . R 1 . .
H H56B 0.458322 0.961663 0.294617 0.02 Uiso calc U . R 1 . .
H H56C 0.559551 0.911044 0.31275 0.02 Uiso calc U . R 1 . .
C C49 0.5167(4) 0.7128(4) 0.22829(17) 0.0123(13) Uani d . . . 1 . .
C C48 0.5083(4) 0.7599(4) 0.26379(16) 0.0106(13) Uani d . . . 1 . .
C C47 0.2342(5) 0.7773(4) 0.20779(17) 0.0178(14) Uani d . . . 1 . .
H H47A 0.164584 0.79975 0.216429 0.027 Uiso calc U . R 1 . .
H H47B 0.239797 0.783554 0.179324 0.027 Uiso calc U . R 1 . .
H H47C 0.292038 0.810351 0.220558 0.027 Uiso calc U . R 1 . .
C C46 0.2813(6) 0.4666(5) 0.1641(2) 0.0428(15) Uani d . . . 1 . .
H H46A 0.221636 0.424875 0.164096 0.064 Uiso calc U . R 1 . .
H H46B 0.349106 0.435267 0.168268 0.064 Uiso calc U . R 1 . .
H H46C 0.283311 0.497007 0.138859 0.064 Uiso calc U . R 1 . .
C C45 0.2464(5) 0.5287(4) 0.30720(17) 0.0156(14) Uani d . . . 1 . .
H H45A 0.309103 0.550134 0.321806 0.023 Uiso calc U . R 1 . .
H H45B 0.247292 0.464713 0.306737 0.023 Uiso calc U . R 1 . .
H H45C 0.180639 0.548977 0.319942 0.023 Uiso calc U . R 1 . .
C C44 0.2438(4) 0.6818(4) 0.21871(17) 0.0122(13) Uani d . . . 1 . .
C C43 0.2564(4) 0.6200(4) 0.18871(18) 0.0148(14) Uani d . . . 1 . .
H H43 0.258378 0.639641 0.162331 0.018 Uiso calc U . R 1 . .
C C42 0.2660(5) 0.5317(4) 0.19626(19) 0.0180(15) Uani d . . . 1 . .
C C41 0.2624(4) 0.5045(4) 0.23522(18) 0.0157(14) Uani d . . . 1 . .
H H41 0.26904 0.443929 0.240791 0.019 Uiso calc U . R 1 . .
C C40 0.2496(4) 0.5626(4) 0.26640(17) 0.0132(14) Uani d . . . 1 . .
C C3S 0.7364(6) 1.1220(8) 0.3576(2) 0.048(3) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pd1 N2 . 2.081(5) ?
Pd1 N1 . 2.090(5) ?
Pd1 Se2 . 2.4246(7) ?
Pd1 Se1 . 2.4290(7) ?
C1 N1 . 1.331(7) ?
C1 C2 . 1.396(8) ?
C1 H1 . 0.95 ?
N1 C5 . 1.362(7) ?
F1 P1 . 1.594(4) ?
P1 F5 . 1.580(4) ?
P1 F2 . 1.590(4) ?
P1 F4 . 1.592(4) ?
P1 F6 . 1.601(4) ?
P1 F3 . 1.616(4) ?
Se1 C48 . 1.944(5) ?
Se1 Pd2 . 2.4376(7) ?
Pd3 N4 . 2.081(5) ?
Pd3 N3 . 2.102(5) ?
Pd3 Se3 . 2.4157(7) ?
Pd3 Se4 . 2.4294(7) ?
C3 C4 . 1.381(9) ?
C3 C2 . 1.382(8) ?
C3 H3 . 0.95 ?
N3 C11 . 1.327(7) ?
N3 C15 . 1.361(7) ?
Se3 C30 . 1.918(6) ?
Se3 Pd2 . 2.4236(7) ?
Se4 C39 . 1.940(6) ?
Se4 Pd2 . 2.4394(7) ?
C4 C5 . 1.378(8) ?
C4 H4 . 0.95 ?
N4 C20 . 1.332(7) ?
N4 C16 . 1.368(7) ?
C5 C6 . 1.465(8) ?
F9 P2 . 1.591(5) ?
C9 C8 . 1.373(8) ?
C9 C10 . 1.375(8) ?
C9 H9 . 0.95 ?
F8 P2 . 1.593(4) ?
C8 C7 . 1.372(9) ?
C8 H8 . 0.95 ?
F7 P2 . 1.592(4) ?
C7 C6 . 1.387(8) ?
C7 H7 . 0.95 ?
C6 N2 . 1.367(7) ?
F10 P2 . 1.598(4) ?
C10 N2 . 1.338(7) ?
C10 H10 . 0.95 ?
F11 P2 . 1.570(5) ?
C11 C12 . 1.376(8) ?
C11 H11 . 0.95 ?
C12 C13 . 1.383(9) ?
C12 H12 . 0.95 ?
F12 P2 . 1.558(4) ?
C13 C14 . 1.368(9) ?
C13 H13 . 0.95 ?
C15 C14 . 1.397(8) ?
C15 C16 . 1.470(9) ?
C14 H14 . 0.95 ?
C18 C17 . 1.376(9) ?
C18 C19 . 1.393(8) ?
C18 H18 . 0.95 ?
C17 C16 . 1.392(8) ?
C17 H17 . 0.95 ?
C19 C20 . 1.370(8) ?
C19 H19 . 0.95 ?
C23 C24 . 1.375(9) ?
C23 C22 . 1.403(8) ?
C23 H23 . 0.95 ?
C22 C21 . 1.410(8) ?
C22 C27 . 1.505(8) ?
C21 C26 . 1.415(8) ?
C21 Se2 . 1.925(6) ?
C20 H20 . 0.95 ?
N1S C1S . 1.120(9) ?
C1S C2S . 1.465(11) ?
C24 C25 . 1.381(10) ?
C24 C28 . 1.513(9) ?
C25 C26 . 1.387(9) ?
C25 H25 . 0.95 ?
C27 H27A . 0.98 ?
C27 H27B . 0.98 ?
C27 H27C . 0.98 ?
C26 C29 . 1.514(9) ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C28 H28C . 0.98 ?
C29 H29A . 0.98 ?
C29 H29B . 0.98 ?
C29 H29C . 0.98 ?
Pd2 Se2 . 2.4222(7) ?
C2 H2 . 0.95 ?
C39 C44 . 1.391(8) ?
C39 C40 . 1.408(8) ?
C38 C35 . 1.501(8) ?
C38 H38A . 0.98 ?
C38 H38B . 0.98 ?
C38 H38C . 0.98 ?
C37 C33 . 1.526(9) ?
C37 H37A . 0.98 ?
C37 H37B . 0.98 ?
C37 H37C . 0.98 ?
C36 C31 . 1.502(8) ?
C36 H36A . 0.98 ?
C36 H36B . 0.98 ?
C36 H36C . 0.98 ?
C35 C34 . 1.393(9) ?
C35 C30 . 1.412(8) ?
C34 C33 . 1.385(10) ?
C34 H34 . 0.95 ?
C33 C32 . 1.373(10) ?
C32 C31 . 1.393(9) ?
C32 H32 . 0.95 ?
C31 C30 . 1.403(8) ?
N2S C3S . 1.125(12) ?
C2S H2S1 . 0.98 ?
C2S H2S2 . 0.98 ?
C2S H2S3 . 0.98 ?
C50 C49 . 1.379(8) ?
C50 C51 . 1.400(8) ?
C50 H50 . 0.95 ?
C4S C3S . 1.452(13) ?
C4S H4S1 . 0.98 ?
C4S H4S2 . 0.98 ?
C4S H4S3 . 0.98 ?
C51 C52 . 1.377(8) ?
C51 C55 . 1.509(8) ?
C52 C53 . 1.391(8) ?
C52 H52 . 0.95 ?
C53 C48 . 1.408(8) ?
C53 C56 . 1.499(8) ?
C54 C49 . 1.506(8) ?
C54 H54A . 0.98 ?
C54 H54B . 0.98 ?
C54 H54C . 0.98 ?
C55 H55A . 0.98 ?
C55 H55B . 0.98 ?
C55 H55C . 0.98 ?
C56 H56A . 0.98 ?
C56 H56B . 0.98 ?
C56 H56C . 0.98 ?
C49 C48 . 1.414(8) ?
C47 C44 . 1.513(8) ?
C47 H47A . 0.98 ?
C47 H47B . 0.98 ?
C47 H47C . 0.98 ?
C46 C42 . 1.496(9) ?
C46 H46A . 0.98 ?
C46 H46B . 0.98 ?
C46 H46C . 0.98 ?
C45 C40 . 1.488(8) ?
C45 H45A . 0.98 ?
C45 H45B . 0.98 ?
C45 H45C . 0.98 ?
C44 C43 . 1.403(8) ?
C43 C42 . 1.381(8) ?
C43 H43 . 0.95 ?
C42 C41 . 1.395(8) ?
C41 C40 . 1.398(8) ?
C41 H41 . 0.95 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 Pd1 N1 . . 79.46(18) ?
N2 Pd1 Se2 . . 100.84(13) ?
N1 Pd1 Se2 . . 177.53(13) ?
N2 Pd1 Se1 . . 178.02(13) ?
N1 Pd1 Se1 . . 101.09(13) ?
Se2 Pd1 Se1 . . 78.53(2) ?
N1 C1 C2 . . 123.0(6) ?
N1 C1 H1 . . 118.5 ?
C2 C1 H1 . . 118.5 ?
C1 N1 C5 . . 119.0(5) ?
C1 N1 Pd1 . . 127.1(4) ?
C5 N1 Pd1 . . 113.9(4) ?
F5 P1 F2 . . 90.5(2) ?
F5 P1 F4 . . 90.1(2) ?
F2 P1 F4 . . 90.2(2) ?
F5 P1 F1 . . 90.0(2) ?
F2 P1 F1 . . 179.3(3) ?
F4 P1 F1 . . 90.2(2) ?
F5 P1 F6 . . 90.8(2) ?
F2 P1 F6 . . 90.4(2) ?
F4 P1 F6 . . 178.9(3) ?
F1 P1 F6 . . 89.2(2) ?
F5 P1 F3 . . 179.6(3) ?
F2 P1 F3 . . 89.7(2) ?
F4 P1 F3 . . 90.2(2) ?
F1 P1 F3 . . 89.8(2) ?
F6 P1 F3 . . 88.8(2) ?
C48 Se1 Pd1 . . 110.90(16) ?
C48 Se1 Pd2 . . 107.88(16) ?
Pd1 Se1 Pd2 . . 90.27(2) ?
N4 Pd3 N3 . . 79.32(19) ?
N4 Pd3 Se3 . . 176.57(13) ?
N3 Pd3 Se3 . . 102.53(13) ?
N4 Pd3 Se4 . . 99.67(13) ?
N3 Pd3 Se4 . . 178.97(14) ?
Se3 Pd3 Se4 . . 78.49(2) ?
C4 C3 C2 . . 118.8(6) ?
C4 C3 H3 . . 120.6 ?
C2 C3 H3 . . 120.6 ?
C11 N3 C15 . . 119.4(5) ?
C11 N3 Pd3 . . 127.0(4) ?
C15 N3 Pd3 . . 113.4(4) ?
C30 Se3 Pd3 . . 110.59(18) ?
C30 Se3 Pd2 . . 115.75(18) ?
Pd3 Se3 Pd2 . . 93.10(3) ?
C39 Se4 Pd3 . . 108.26(16) ?
C39 Se4 Pd2 . . 108.93(17) ?
Pd3 Se4 Pd2 . . 92.37(3) ?
C5 C4 C3 . . 120.8(6) ?
C5 C4 H4 . . 119.6 ?
C3 C4 H4 . . 119.6 ?
C20 N4 C16 . . 119.1(5) ?
C20 N4 Pd3 . . 126.9(4) ?
C16 N4 Pd3 . . 114.0(4) ?
N1 C5 C4 . . 120.3(6) ?
N1 C5 C6 . . 116.0(5) ?
C4 C5 C6 . . 123.6(6) ?
C8 C9 C10 . . 118.7(6) ?
C8 C9 H9 . . 120.6 ?
C10 C9 H9 . . 120.6 ?
C9 C8 C7 . . 119.5(6) ?
C9 C8 H8 . . 120.2 ?
C7 C8 H8 . . 120.2 ?
C8 C7 C6 . . 120.1(6) ?
C8 C7 H7 . . 120.0 ?
C6 C7 H7 . . 120.0 ?
N2 C6 C7 . . 119.9(5) ?
N2 C6 C5 . . 116.1(5) ?
C7 C6 C5 . . 123.9(5) ?
N2 C10 C9 . . 122.6(6) ?
N2 C10 H10 . . 118.7 ?
C9 C10 H10 . . 118.7 ?
N3 C11 C12 . . 122.4(6) ?
N3 C11 H11 . . 118.8 ?
C12 C11 H11 . . 118.8 ?
C11 C12 C13 . . 118.8(6) ?
C11 C12 H12 . . 120.6 ?
C13 C12 H12 . . 120.6 ?
C14 C13 C12 . . 119.6(6) ?
C14 C13 H13 . . 120.2 ?
C12 C13 H13 . . 120.2 ?
N3 C15 C14 . . 120.5(6) ?
N3 C15 C16 . . 116.1(5) ?
C14 C15 C16 . . 123.2(6) ?
C13 C14 C15 . . 119.2(6) ?
C13 C14 H14 . . 120.4 ?
C15 C14 H14 . . 120.4 ?
C17 C18 C19 . . 119.6(6) ?
C17 C18 H18 . . 120.2 ?
C19 C18 H18 . . 120.2 ?
C18 C17 C16 . . 119.5(6) ?
C18 C17 H17 . . 120.3 ?
C16 C17 H17 . . 120.3 ?
N4 C16 C17 . . 120.3(6) ?
N4 C16 C15 . . 116.0(5) ?
C17 C16 C15 . . 123.7(5) ?
C20 C19 C18 . . 118.2(6) ?
C20 C19 H19 . . 120.9 ?
C18 C19 H19 . . 120.9 ?
C24 C23 C22 . . 121.8(6) ?
C24 C23 H23 . . 119.1 ?
C22 C23 H23 . . 119.1 ?
C23 C22 C21 . . 118.7(6) ?
C23 C22 C27 . . 118.6(6) ?
C21 C22 C27 . . 122.7(6) ?
C22 C21 C26 . . 119.8(6) ?
C22 C21 Se2 . . 124.1(5) ?
C26 C21 Se2 . . 116.0(5) ?
N4 C20 C19 . . 123.2(6) ?
N4 C20 H20 . . 118.4 ?
C19 C20 H20 . . 118.4 ?
N1S C1S C2S . . 178.5(9) ?
C23 C24 C25 . . 118.7(7) ?
C23 C24 C28 . . 120.1(7) ?
C25 C24 C28 . . 121.2(7) ?
C24 C25 C26 . . 122.5(6) ?
C24 C25 H25 . . 118.7 ?
C26 C25 H25 . . 118.7 ?
C22 C27 H27A . . 109.5 ?
C22 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C22 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C25 C26 C21 . . 118.5(6) ?
C25 C26 C29 . . 119.7(6) ?
C21 C26 C29 . . 121.8(6) ?
C24 C28 H28A . . 109.5 ?
C24 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C24 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C26 C29 H29A . . 109.5 ?
C26 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C26 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
Se2 Pd2 Se3 . . 102.68(3) ?
Se2 Pd2 Se1 . . 78.41(2) ?
Se3 Pd2 Se1 . . 174.01(3) ?
Se2 Pd2 Se4 . . 178.88(3) ?
Se3 Pd2 Se4 . . 78.14(2) ?
Se1 Pd2 Se4 . . 100.86(3) ?
C3 C2 C1 . . 118.0(6) ?
C3 C2 H2 . . 121.0 ?
C1 C2 H2 . . 121.0 ?
C10 N2 C6 . . 119.1(5) ?
C10 N2 Pd1 . . 127.0(4) ?
C6 N2 Pd1 . . 113.8(4) ?
F12 P2 F11 . . 91.0(3) ?
F12 P2 F9 . . 91.6(3) ?
F11 P2 F9 . . 177.3(3) ?
F12 P2 F7 . . 88.9(3) ?
F11 P2 F7 . . 91.0(3) ?
F9 P2 F7 . . 88.7(2) ?
F12 P2 F8 . . 90.8(2) ?
F11 P2 F8 . . 89.7(2) ?
F9 P2 F8 . . 90.7(2) ?
F7 P2 F8 . . 179.3(3) ?
F12 P2 F10 . . 179.2(4) ?
F11 P2 F10 . . 89.8(3) ?
F9 P2 F10 . . 87.6(3) ?
F7 P2 F10 . . 91.3(2) ?
F8 P2 F10 . . 89.0(2) ?
C21 Se2 Pd2 . . 109.47(18) ?
C21 Se2 Pd1 . . 111.38(18) ?
Pd2 Se2 Pd1 . . 90.74(3) ?
C44 C39 C40 . . 121.8(5) ?
C44 C39 Se4 . . 115.6(4) ?
C40 C39 Se4 . . 122.6(4) ?
C35 C38 H38A . . 109.5 ?
C35 C38 H38B . . 109.5 ?
H38A C38 H38B . . 109.5 ?
C35 C38 H38C . . 109.5 ?
H38A C38 H38C . . 109.5 ?
H38B C38 H38C . . 109.5 ?
C33 C37 H37A . . 109.5 ?
C33 C37 H37B . . 109.5 ?
H37A C37 H37B . . 109.5 ?
C33 C37 H37C . . 109.5 ?
H37A C37 H37C . . 109.5 ?
H37B C37 H37C . . 109.5 ?
C31 C36 H36A . . 109.5 ?
C31 C36 H36B . . 109.5 ?
H36A C36 H36B . . 109.5 ?
C31 C36 H36C . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 109.5 ?
C34 C35 C30 . . 117.7(6) ?
C34 C35 C38 . . 119.0(6) ?
C30 C35 C38 . . 123.3(6) ?
C33 C34 C35 . . 121.9(7) ?
C33 C34 H34 . . 119.1 ?
C35 C34 H34 . . 119.1 ?
C32 C33 C34 . . 118.7(7) ?
C32 C33 C37 . . 119.6(7) ?
C34 C33 C37 . . 121.6(7) ?
C33 C32 C31 . . 122.8(7) ?
C33 C32 H32 . . 118.6 ?
C31 C32 H32 . . 118.6 ?
C32 C31 C30 . . 117.3(6) ?
C32 C31 C36 . . 119.6(6) ?
C30 C31 C36 . . 123.1(6) ?
C31 C30 C35 . . 121.6(6) ?
C31 C30 Se3 . . 114.8(5) ?
C35 C30 Se3 . . 123.2(5) ?
C1S C2S H2S1 . . 109.5 ?
C1S C2S H2S2 . . 109.5 ?
H2S1 C2S H2S2 . . 109.5 ?
C1S C2S H2S3 . . 109.5 ?
H2S1 C2S H2S3 . . 109.5 ?
H2S2 C2S H2S3 . . 109.5 ?
C49 C50 C51 . . 122.7(6) ?
C49 C50 H50 . . 118.6 ?
C51 C50 H50 . . 118.6 ?
C3S C4S H4S1 . . 109.5 ?
C3S C4S H4S2 . . 109.5 ?
H4S1 C4S H4S2 . . 109.5 ?
C3S C4S H4S3 . . 109.5 ?
H4S1 C4S H4S3 . . 109.5 ?
H4S2 C4S H4S3 . . 109.5 ?
C52 C51 C50 . . 117.3(6) ?
C52 C51 C55 . . 122.5(6) ?
C50 C51 C55 . . 120.2(6) ?
C51 C52 C53 . . 123.5(6) ?
C51 C52 H52 . . 118.2 ?
C53 C52 H52 . . 118.2 ?
C52 C53 C48 . . 117.3(5) ?
C52 C53 C56 . . 119.5(5) ?
C48 C53 C56 . . 123.2(5) ?
C49 C54 H54A . . 109.5 ?
C49 C54 H54B . . 109.5 ?
H54A C54 H54B . . 109.5 ?
C49 C54 H54C . . 109.5 ?
H54A C54 H54C . . 109.5 ?
H54B C54 H54C . . 109.5 ?
C51 C55 H55A . . 109.5 ?
C51 C55 H55B . . 109.5 ?
H55A C55 H55B . . 109.5 ?
C51 C55 H55C . . 109.5 ?
H55A C55 H55C . . 109.5 ?
H55B C55 H55C . . 109.5 ?
C53 C56 H56A . . 109.5 ?
C53 C56 H56B . . 109.5 ?
H56A C56 H56B . . 109.5 ?
C53 C56 H56C . . 109.5 ?
H56A C56 H56C . . 109.5 ?
H56B C56 H56C . . 109.5 ?
C50 C49 C48 . . 117.9(5) ?
C50 C49 C54 . . 119.5(5) ?
C48 C49 C54 . . 122.6(5) ?
C53 C48 C49 . . 121.3(5) ?
C53 C48 Se1 . . 123.8(4) ?
C49 C48 Se1 . . 114.9(4) ?
C44 C47 H47A . . 109.5 ?
C44 C47 H47B . . 109.5 ?
H47A C47 H47B . . 109.5 ?
C44 C47 H47C . . 109.5 ?
H47A C47 H47C . . 109.5 ?
H47B C47 H47C . . 109.5 ?
C42 C46 H46A . . 109.5 ?
C42 C46 H46B . . 109.5 ?
H46A C46 H46B . . 109.5 ?
C42 C46 H46C . . 109.5 ?
H46A C46 H46C . . 109.5 ?
H46B C46 H46C . . 109.5 ?
C40 C45 H45A . . 109.5 ?
C40 C45 H45B . . 109.5 ?
H45A C45 H45B . . 109.5 ?
C40 C45 H45C . . 109.5 ?
H45A C45 H45C . . 109.5 ?
H45B C45 H45C . . 109.5 ?
C39 C44 C43 . . 118.2(5) ?
C39 C44 C47 . . 123.1(5) ?
C43 C44 C47 . . 118.7(5) ?
C42 C43 C44 . . 122.2(6) ?
C42 C43 H43 . . 118.9 ?
C44 C43 H43 . . 118.9 ?
C43 C42 C41 . . 117.8(6) ?
C43 C42 C46 . . 121.7(6) ?
C41 C42 C46 . . 120.4(6) ?
C42 C41 C40 . . 122.8(5) ?
C42 C41 H41 . . 118.6 ?
C40 C41 H41 . . 118.6 ?
C41 C40 C39 . . 117.2(5) ?
C41 C40 C45 . . 119.7(5) ?
C39 C40 C45 . . 123.1(5) ?
N2S C3S C4S . . 178.2(10) ?

####################################################################### 
# 
# 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_CC21Anew
_database_code_depnum_ccdc_archive 'CCDC 2044736'
loop_
_audit_author_name
_audit_author_address
'Barbara Tirloni'
;Universidade Federal de Santa Maria
Brazil
;
_audit_update_record             
;
2021-08-25 deposited with the CCDC.	2021-08-30 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2017/1
# start Validation Reply Form

_vrf_PLAT910_CC21Anew            
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 12 Note
RESPONSE: These reflections were obscured by the beam stop shadow.
;
_vrf_PLAT972_CC21Anew            
;
PROBLEM: Check Calcd Resid. Dens. 1.32A From Pd1 -2.79 eA-3
RESPONSE: No disorder is seen. These problems might be due to small
errors in the Fo map.
;

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C32 H26 F12 N4 P2 Pd2 Se2'
_chemical_formula_sum            'C32 H26 F12 N4 P2 Pd2 Se2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1127.23

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.7921(11)
_cell_length_b                   46.834(4)
_cell_length_c                   16.0606(11)
_cell_angle_alpha                90
_cell_angle_beta                 116.209(2)
_cell_angle_gamma                90
_cell_volume                     10657.3(13)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    9401
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      27.08
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.09
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_max          0.27
_exptl_crystal_density_diffrn    2.108
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6528

_exptl_absorpt_coefficient_mu    3.247
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS (version 2014/5; Bruker, 2014) was used to perform the multi--scan
absorption correction.
;
_exptl_absorpt_correction_T_min  0.5347
_exptl_absorpt_correction_T_max  0.7455

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'microfocus X ray tube'
_diffrn_source_type              'Incoatex I\mS High Brilliance'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Incoatec Montel two dimensional X ray optics'

_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100 diffractometer'
_diffrn_measurement_method       '0.5 ° ω & φ scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            115285
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_theta_min         2.24
_diffrn_reflns_theta_max         27.16
_diffrn_reflns_theta_full        27.16
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -58
_diffrn_reflns_limit_k_max       59
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19

_refine_special_details          
;
;

_reflns_number_total             23554
_reflns_number_gt                17969
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0532
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0821
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.106
_refine_ls_number_reflns         23554
_refine_ls_number_parameters     1459
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0071P)²+55.4379P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.086
_refine_diff_density_min         -2.668
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX3 v2015.5-2 (Bruker AXS Inc., 2015)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_computing_publication_material  vim

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd1 0.83239(3) 0.26358(2) 0.32538(3) 0.01145(9) Uani d . . . 1 . .
Pd Pd2 0.71694(3) 0.33000(2) 0.23435(3) 0.01218(9) Uani d . . . 1 . .
Pd Pd3 0.31689(3) 0.33849(2) 0.73821(3) 0.01009(8) Uani d . . . 1 . .
Pd Pd4 0.20120(3) 0.40537(2) 0.65274(3) 0.00945(8) Uani d . . . 1 . .
Pd Pd5 0.20068(3) 0.42831(2) 0.15914(3) 0.00986(8) Uani d . . . 1 . .
Pd Pd6 0.29081(3) 0.49700(2) 0.24878(3) 0.01012(8) Uani d . . . 1 . .
Se Se1 0.87127(3) 0.31373(2) 0.34258(4) 0.01382(11) Uani d . . . 1 . .
Se Se2 0.67644(3) 0.28245(2) 0.25793(3) 0.01232(11) Uani d . . . 1 . .
Se Se3 0.35769(3) 0.38628(2) 0.71500(3) 0.01020(11) Uani d . . . 1 . .
Se Se4 0.16269(3) 0.35547(2) 0.63318(3) 0.01147(11) Uani d . . . 1 . .
Se Se5 0.34778(3) 0.45305(2) 0.21762(3) 0.01231(11) Uani d . . . 1 . .
Se Se6 0.14227(3) 0.47646(2) 0.14223(3) 0.01106(11) Uani d . . . 1 . .
P P1 0.91735(10) 0.21646(3) 0.61563(9) 0.0168(3) Uani d . . . 1 . .
P P2 0.61705(10) 0.41656(3) 0.37118(10) 0.0172(3) Uani d . . . 1 . .
P P3 0.41536(10) 0.25661(3) 0.59440(9) 0.0159(3) Uani d . . . 1 . .
P P4 0.11570(9) 0.45697(3) 0.37513(9) 0.0142(3) Uani d . . . 1 . .
P P5 0.12840(10) 0.37643(3) 0.86914(10) 0.0176(3) Uani d . . . 1 . .
P P6 0.63708(11) 0.41828(3) 0.88403(10) 0.0199(3) Uani d . . . 1 . .
F F1 0.8220(2) 0.22535(7) 0.6206(2) 0.0291(8) Uani d . . . 1 . .
F F2 1.0138(2) 0.20751(7) 0.6101(2) 0.0252(8) Uani d . . . 1 . .
F F3 0.9311(3) 0.19071(10) 0.6842(3) 0.0539(13) Uani d . . . 1 . .
F F4 0.8597(2) 0.19589(8) 0.5305(2) 0.0368(9) Uani d . . . 1 . .
F F5 0.9047(3) 0.24165(8) 0.5452(3) 0.0466(11) Uani d . . . 1 . .
F F6 0.9756(3) 0.23695(11) 0.6996(3) 0.0614(14) Uani d . . . 1 . .
F F7 0.5216(2) 0.42019(8) 0.3811(2) 0.0276(8) Uani d . . . 1 . .
F F8 0.7129(2) 0.41309(9) 0.3618(2) 0.0361(9) Uani d . . . 1 . .
F F9 0.5805(2) 0.43914(9) 0.2878(3) 0.0434(10) Uani d . . . 1 . .
F F10 0.5708(3) 0.39129(9) 0.2992(3) 0.0445(10) Uani d . . . 1 . .
F F11 0.6548(2) 0.39474(8) 0.4559(2) 0.0339(9) Uani d . . . 1 . .
F F12 0.6635(3) 0.44218(8) 0.4436(3) 0.0390(9) Uani d . . . 1 . .
F F13 0.3855(2) 0.27838(8) 0.5099(2) 0.0330(9) Uani d . . . 1 . .
F F14 0.4435(3) 0.23426(9) 0.6769(3) 0.0504(12) Uani d . . . 1 . .
F F15 0.5039(2) 0.24672(7) 0.5782(2) 0.0246(8) Uani d . . . 1 . .
F F16 0.3263(2) 0.26649(7) 0.6097(2) 0.0261(8) Uani d . . . 1 . .
F F17 0.3526(2) 0.23238(8) 0.5230(3) 0.0423(10) Uani d . . . 1 . .
F F18 0.4777(3) 0.28039(9) 0.6643(3) 0.0460(11) Uani d . . . 1 . .
F F19 0.2032(2) 0.44796(8) 0.3563(2) 0.0295(8) Uani d . . . 1 . .
F F20 0.0269(2) 0.46573(7) 0.3942(2) 0.0281(8) Uani d . . . 1 . .
F F21 0.1203(3) 0.42751(8) 0.4254(3) 0.0460(11) Uani d . . . 1 . .
F F22 0.1860(3) 0.47069(10) 0.4716(2) 0.0552(13) Uani d . . . 1 . .
F F23 0.1098(3) 0.48676(7) 0.3260(3) 0.0383(9) Uani d . . . 1 . .
F F24 0.0453(2) 0.44382(9) 0.2787(2) 0.0399(10) Uani d . . . 1 . .
F F25 0.2137(2) 0.38323(8) 0.8440(2) 0.0316(9) Uani d . . . 1 . .
F F26 0.0429(2) 0.36947(8) 0.8943(3) 0.0343(9) Uani d . . . 1 . .
F F27 0.1698(3) 0.39840(10) 0.9515(3) 0.0656(14) Uani d . . . 1 . .
F F28 0.0695(3) 0.40114(11) 0.8013(4) 0.0755(17) Uani d . . . 1 . .
F F29 0.0876(3) 0.35409(11) 0.7886(3) 0.0687(15) Uani d . . . 1 . .
F F30 0.1889(3) 0.35229(9) 0.9393(3) 0.0510(12) Uani d . . . 1 . .
F F31 0.5433(2) 0.41404(8) 0.8975(2) 0.0312(8) Uani d . . . 1 . .
F F32 0.7313(2) 0.42207(8) 0.8715(2) 0.0366(9) Uani d . . . 1 . .
F F33 0.5982(2) 0.39579(7) 0.8001(2) 0.0285(8) Uani d . . . 1 . .
F F34 0.6857(2) 0.39236(7) 0.9557(2) 0.0285(8) Uani d . . . 1 . .
F F35 0.6770(3) 0.44025(7) 0.9683(2) 0.0344(9) Uani d . . . 1 . .
F F36 0.5879(3) 0.44370(8) 0.8124(2) 0.0355(9) Uani d . . . 1 . .
N N1 0.7975(3) 0.22078(9) 0.3105(3) 0.0147(10) Uani d . . . 1 . .
N N2 0.9654(3) 0.24581(9) 0.3780(3) 0.0142(10) Uani d . . . 1 . .
N N3 0.7468(3) 0.37190(9) 0.2170(3) 0.0152(10) Uani d . . . 1 . .
N N4 0.5866(3) 0.34319(9) 0.1358(3) 0.0125(9) Uani d . . . 1 . .
N N5 0.4470(3) 0.32345(9) 0.8321(3) 0.0116(9) Uani d . . . 1 . .
N N6 0.2831(3) 0.29709(9) 0.7540(3) 0.0145(9) Uani d . . . 1 . .
N N7 0.0674(3) 0.42221(9) 0.6074(3) 0.0121(9) Uani d . . . 1 . .
N N8 0.2340(3) 0.44839(9) 0.6713(3) 0.0107(9) Uani d . . . 1 . .
N N9 0.2508(3) 0.38701(9) 0.1735(3) 0.0128(9) Uani d . . . 1 . .
N N10 0.0759(3) 0.40604(9) 0.1129(3) 0.0133(9) Uani d . . . 1 . .
N N11 0.2465(3) 0.53609(9) 0.2729(3) 0.0144(10) Uani d . . . 1 . .
N N12 0.4172(3) 0.51333(9) 0.3463(3) 0.0124(9) Uani d . . . 1 . .
C C1 0.7098(4) 0.20997(12) 0.2758(4) 0.0186(12) Uani d . . . 1 . .
H H1 0.657484 0.222622 0.250506 0.022 Uiso calc U . R 1 . .
C C2 0.6936(4) 0.18124(12) 0.2758(4) 0.0210(13) Uani d . . . 1 . .
H H2 0.630913 0.174073 0.249643 0.025 Uiso calc U . R 1 . .
C C3 0.7695(4) 0.16278(13) 0.3144(4) 0.0226(13) Uani d . . . 1 . .
H H3 0.759834 0.142845 0.317028 0.027 Uiso calc U . R 1 . .
C C4 0.8598(4) 0.17389(12) 0.3489(4) 0.0188(12) Uani d . . . 1 . .
H H4 0.913009 0.161555 0.374504 0.023 Uiso calc U . R 1 . .
C C5 0.8724(4) 0.20307(12) 0.3461(4) 0.0166(12) Uani d . . . 1 . .
C C6 0.9658(4) 0.21670(12) 0.3799(4) 0.0167(12) Uani d . . . 1 . .
C C7 1.0493(4) 0.20190(13) 0.4108(4) 0.0241(13) Uani d . . . 1 . .
H H7 1.049156 0.181626 0.412558 0.029 Uiso calc U . R 1 . .
C C8 1.1336(4) 0.21661(14) 0.4395(4) 0.0283(14) Uani d . . . 1 . .
H H8 1.191613 0.206527 0.460314 0.034 Uiso calc U . R 1 . .
C C9 1.1325(4) 0.24613(13) 0.4374(4) 0.0253(14) Uani d . . . 1 . .
H H9 1.189465 0.256703 0.457477 0.03 Uiso calc U . R 1 . .
C C10 1.0465(4) 0.25987(13) 0.4055(4) 0.0206(12) Uani d . . . 1 . .
H H10 1.045179 0.280142 0.40301 0.025 Uiso calc U . R 1 . .
C C11 0.8309(4) 0.38481(13) 0.2619(4) 0.0250(14) Uani d . . . 1 . .
H H11 0.88427 0.373829 0.30105 0.03 Uiso calc U . R 1 . .
C C12 0.8414(5) 0.41402(14) 0.2523(4) 0.0312(16) Uani d . . . 1 . .
H H12 0.901352 0.422829 0.284518 0.037 Uiso calc U . R 1 . .
C C13 0.7646(5) 0.42985(13) 0.1962(4) 0.0284(15) Uani d . . . 1 . .
H H13 0.770544 0.449805 0.189533 0.034 Uiso calc U . R 1 . .
C C14 0.6784(5) 0.41655(12) 0.1492(4) 0.0243(14) Uani d . . . 1 . .
H H14 0.624624 0.427228 0.109192 0.029 Uiso calc U . R 1 . .
C C15 0.6709(4) 0.38732(12) 0.1609(4) 0.0174(12) Uani d . . . 1 . .
C C16 0.5821(4) 0.37112(11) 0.1137(3) 0.0143(11) Uani d . . . 1 . .
C C17 0.4989(4) 0.38307(12) 0.0484(4) 0.0199(12) Uani d . . . 1 . .
H H17 0.496546 0.402762 0.033353 0.024 Uiso calc U . R 1 . .
C C18 0.4198(4) 0.36632(12) 0.0053(4) 0.0198(12) Uani d . . . 1 . .
H H18 0.362162 0.374337 -0.038848 0.024 Uiso calc U . R 1 . .
C C19 0.4255(4) 0.33766(12) 0.0274(3) 0.0174(12) Uani d . . . 1 . .
H H19 0.372045 0.325625 -0.002128 0.021 Uiso calc U . R 1 . .
C C20 0.5094(3) 0.32675(12) 0.0927(3) 0.0133(11) Uani d . . . 1 . .
H H20 0.513113 0.307026 0.107739 0.016 Uiso calc U . R 1 . .
C C21 0.6489(3) 0.28790(11) 0.3630(3) 0.0110(11) Uani d . . . 1 . .
C C22 0.5672(4) 0.30239(11) 0.3475(4) 0.0162(12) Uani d . . . 1 . .
H H22 0.528304 0.310039 0.287926 0.019 Uiso calc U . R 1 . .
C C23 0.5424(4) 0.30569(12) 0.4198(4) 0.0203(13) Uani d . . . 1 . .
H H23 0.486079 0.315567 0.409489 0.024 Uiso calc U . R 1 . .
C C24 0.5988(4) 0.29476(12) 0.5064(4) 0.0204(13) Uani d . . . 1 . .
H H24 0.581759 0.297215 0.555707 0.024 Uiso calc U . R 1 . .
C C25 0.6804(4) 0.28022(11) 0.5212(4) 0.0165(12) Uani d . . . 1 . .
H H25 0.71934 0.272754 0.5811 0.02 Uiso calc U . R 1 . .
C C26 0.7062(4) 0.27637(11) 0.4496(4) 0.0155(11) Uani d . . . 1 . .
H H26 0.761689 0.266085 0.459633 0.019 Uiso calc U . R 1 . .
C C27 0.8706(4) 0.32184(11) 0.4600(3) 0.0130(11) Uani d . . . 1 . .
C C28 0.9347(4) 0.30746(12) 0.5376(4) 0.0196(12) Uani d . . . 1 . .
H H28 0.975918 0.293656 0.531939 0.024 Uiso calc U . R 1 . .
C C29 0.9383(4) 0.31340(13) 0.6243(4) 0.0228(13) Uani d . . . 1 . .
H H29 0.981784 0.303561 0.677894 0.027 Uiso calc U . R 1 . .
C C30 0.8783(4) 0.33366(13) 0.6320(4) 0.0239(13) Uani d . . . 1 . .
H H30 0.881303 0.337863 0.691062 0.029 Uiso calc U . R 1 . .
C C31 0.8142(4) 0.34779(12) 0.5543(4) 0.0212(13) Uani d . . . 1 . .
H H31 0.772429 0.361399 0.559952 0.025 Uiso calc U . R 1 . .
C C32 0.8105(4) 0.34217(12) 0.4676(4) 0.0175(12) Uani d . . . 1 . .
H H32 0.767236 0.352142 0.414183 0.021 Uiso calc U . R 1 . .
C C33 0.1968(4) 0.28566(12) 0.7116(4) 0.0218(13) Uani d . . . 1 . .
H H33 0.144786 0.297607 0.675537 0.026 Uiso calc U . R 1 . .
C C34 0.1811(4) 0.25670(13) 0.7187(4) 0.0268(14) Uani d . . . 1 . .
H H34 0.119494 0.248851 0.687316 0.032 Uiso calc U . R 1 . .
C C35 0.2565(4) 0.23978(13) 0.7720(4) 0.0248(14) Uani d . . . 1 . .
H H35 0.247406 0.22 0.778285 0.03 Uiso calc U . R 1 . .
C C36 0.3452(4) 0.25141(12) 0.8162(4) 0.0204(13) Uani d . . . 1 . .
H H36 0.397687 0.239704 0.852805 0.024 Uiso calc U . R 1 . .
C C37 0.3577(4) 0.28041(11) 0.8070(3) 0.0134(11) Uani d . . . 1 . .
C C38 0.4489(4) 0.29517(11) 0.8519(3) 0.0126(11) Uani d . . . 1 . .
C C39 0.5317(4) 0.28195(12) 0.9126(4) 0.0181(12) Uani d . . . 1 . .
H H39 0.532274 0.262093 0.92496 0.022 Uiso calc U . R 1 . .
C C40 0.6139(4) 0.29796(13) 0.9554(4) 0.0198(13) Uani d . . . 1 . .
H H40 0.671287 0.289206 0.997169 0.024 Uiso calc U . R 1 . .
C C41 0.6109(4) 0.32668(12) 0.9364(4) 0.0186(12) Uani d . . . 1 . .
H H41 0.666138 0.338041 0.965568 0.022 Uiso calc U . R 1 . .
C C42 0.5276(4) 0.33879(11) 0.8750(3) 0.0135(11) Uani d . . . 1 . .
H H42 0.526285 0.358623 0.862142 0.016 Uiso calc U . R 1 . .
C C43 0.3195(4) 0.46011(12) 0.7025(3) 0.0157(12) Uani d . . . 1 . .
H H43 0.373084 0.447937 0.723334 0.019 Uiso calc U . R 1 . .
C C44 0.3330(4) 0.48927(12) 0.7057(4) 0.0175(12) Uani d . . . 1 . .
H H44 0.394843 0.496969 0.72868 0.021 Uiso calc U . R 1 . .
C C45 0.2555(4) 0.50716(12) 0.6750(4) 0.0195(12) Uani d . . . 1 . .
H H45 0.26299 0.527287 0.675115 0.023 Uiso calc U . R 1 . .
C C46 0.1666(4) 0.49507(12) 0.6440(4) 0.0175(12) Uani d . . . 1 . .
H H46 0.112359 0.506921 0.623892 0.021 Uiso calc U . R 1 . .
C C47 0.1572(3) 0.46563(11) 0.6426(3) 0.0114(11) Uani d . . . 1 . .
C C48 0.0655(4) 0.45108(11) 0.6103(3) 0.0117(11) Uani d . . . 1 . .
C C49 -0.0197(4) 0.46534(12) 0.5834(4) 0.0195(12) Uani d . . . 1 . .
H H49 -0.020901 0.485589 0.586242 0.023 Uiso calc U . R 1 . .
C C50 -0.1024(4) 0.45003(13) 0.5528(4) 0.0218(13) Uani d . . . 1 . .
H H50 -0.160966 0.459662 0.533845 0.026 Uiso calc U . R 1 . .
C C51 -0.0998(4) 0.42071(13) 0.5496(4) 0.0200(13) Uani d . . . 1 . .
H H51 -0.156299 0.409844 0.528152 0.024 Uiso calc U . R 1 . .
C C52 -0.0135(3) 0.40740(12) 0.5783(3) 0.0146(11) Uani d . . . 1 . .
H H52 -0.011194 0.387133 0.577514 0.017 Uiso calc U . R 1 . .
C C53 0.1578(3) 0.34753(11) 0.5131(3) 0.0124(11) Uani d . . . 1 . .
C C54 0.0943(4) 0.36263(12) 0.4372(4) 0.0178(12) Uani d . . . 1 . .
H H54 0.056559 0.377216 0.44497 0.021 Uiso calc U . R 1 . .
C C55 0.0862(4) 0.35620(13) 0.3487(4) 0.0204(13) Uani d . . . 1 . .
H H55 0.043529 0.366651 0.296242 0.025 Uiso calc U . R 1 . .
C C56 0.1401(4) 0.33468(12) 0.3381(4) 0.0197(12) Uani d . . . 1 . .
H H56 0.133163 0.329909 0.277889 0.024 Uiso calc U . R 1 . .
C C57 0.2039(4) 0.32010(12) 0.4142(4) 0.0226(13) Uani d . . . 1 . .
H H57 0.24198 0.305671 0.406322 0.027 Uiso calc U . R 1 . .
C C58 0.2135(4) 0.32618(11) 0.5028(4) 0.0177(12) Uani d . . . 1 . .
H H58 0.257239 0.315923 0.555128 0.021 Uiso calc U . R 1 . .
C C59 0.3804(3) 0.38057(11) 0.6073(3) 0.0114(11) Uani d . . . 1 . .
C C60 0.3237(3) 0.39251(11) 0.5222(3) 0.0135(11) Uani d . . . 1 . .
H H60 0.269847 0.403398 0.51417 0.016 Uiso calc U . R 1 . .
C C61 0.3457(4) 0.38855(12) 0.4487(4) 0.0180(12) Uani d . . . 1 . .
H H61 0.306257 0.396525 0.389802 0.022 Uiso calc U . R 1 . .
C C62 0.4248(4) 0.37304(12) 0.4605(4) 0.0212(13) Uani d . . . 1 . .
H H62 0.440045 0.370601 0.409921 0.025 Uiso calc U . R 1 . .
C C63 0.4817(4) 0.36106(12) 0.5461(4) 0.0224(13) Uani d . . . 1 . .
H H63 0.535837 0.350293 0.554286 0.027 Uiso calc U . R 1 . .
C C64 0.4595(4) 0.36483(12) 0.6196(4) 0.0188(12) Uani d . . . 1 . .
H H64 0.498365 0.356665 0.678338 0.023 Uiso calc U . R 1 . .
C C65 0.3414(4) 0.37944(12) 0.2045(4) 0.0164(12) Uani d . . . 1 . .
H H65 0.388816 0.393766 0.22702 0.02 Uiso calc U . R 1 . .
C C66 0.3675(4) 0.35140(12) 0.2045(4) 0.0194(12) Uani d . . . 1 . .
H H66 0.432278 0.346448 0.227297 0.023 Uiso calc U . R 1 . .
C C67 0.2990(4) 0.33060(12) 0.1712(4) 0.0238(13) Uani d . . . 1 . .
H H67 0.315813 0.311196 0.169641 0.029 Uiso calc U . R 1 . .
C C68 0.2058(4) 0.33826(12) 0.1401(4) 0.0201(12) Uani d . . . 1 . .
H H68 0.157744 0.324139 0.117403 0.024 Uiso calc U . R 1 . .
C C69 0.1825(4) 0.36681(11) 0.1420(3) 0.0138(11) Uani d . . . 1 . .
C C70 0.0851(4) 0.37726(11) 0.1112(3) 0.0136(11) Uani d . . . 1 . .
C C71 0.0070(4) 0.35966(12) 0.0834(4) 0.0200(12) Uani d . . . 1 . .
H H71 0.013951 0.339525 0.08254 0.024 Uiso calc U . R 1 . .
C C72 -0.0815(4) 0.37158(12) 0.0567(4) 0.0223(13) Uani d . . . 1 . .
H H72 -0.135815 0.359772 0.037242 0.027 Uiso calc U . R 1 . .
C C73 -0.0895(4) 0.40089(13) 0.0589(4) 0.0231(13) Uani d . . . 1 . .
H H73 -0.149438 0.409555 0.040751 0.028 Uiso calc U . R 1 . .
C C74 -0.0095(4) 0.41737(12) 0.0877(4) 0.0171(12) Uani d . . . 1 . .
H H74 -0.015205 0.437526 0.089712 0.021 Uiso calc U . R 1 . .
C C75 0.5004(4) 0.49937(12) 0.3855(3) 0.0147(11) Uani d . . . 1 . .
H H75 0.503554 0.480274 0.367163 0.018 Uiso calc U . R 1 . .
C C76 0.5808(4) 0.51199(12) 0.4514(3) 0.0163(12) Uani d . . . 1 . .
H H76 0.638782 0.501826 0.477396 0.02 Uiso calc U . R 1 . .
C C77 0.5761(4) 0.53949(12) 0.4791(4) 0.0194(12) Uani d . . . 1 . .
H H77 0.630602 0.548523 0.524889 0.023 Uiso calc U . R 1 . .
C C78 0.4913(4) 0.55372(12) 0.4395(4) 0.0195(12) Uani d . . . 1 . .
H H78 0.487282 0.572812 0.457362 0.023 Uiso calc U . R 1 . .
C C79 0.4122(4) 0.54041(11) 0.3740(3) 0.0133(11) Uani d . . . 1 . .
C C80 0.3175(4) 0.55340(11) 0.3295(3) 0.0152(12) Uani d . . . 1 . .
C C81 0.2991(4) 0.58148(12) 0.3423(4) 0.0206(13) Uani d . . . 1 . .
H H81 0.349043 0.593609 0.381544 0.025 Uiso calc U . R 1 . .
C C82 0.2083(4) 0.59189(12) 0.2979(4) 0.0226(13) Uani d . . . 1 . .
H H82 0.195284 0.611193 0.306288 0.027 Uiso calc U . R 1 . .
C C83 0.1365(4) 0.57397(12) 0.2412(4) 0.0225(13) Uani d . . . 1 . .
H H83 0.073433 0.58071 0.209679 0.027 Uiso calc U . R 1 . .
C C84 0.1585(4) 0.54612(12) 0.2314(4) 0.0177(12) Uani d . . . 1 . .
H H84 0.109122 0.533577 0.19374 0.021 Uiso calc U . R 1 . .
C C85 0.1320(3) 0.48612(12) 0.0210(3) 0.0123(11) Uani d . . . 1 . .
C C86 0.1518(4) 0.51369(12) 0.0043(4) 0.0172(12) Uani d . . . 1 . .
H H86 0.174197 0.527424 0.052831 0.021 Uiso calc U . R 1 . .
C C87 0.1382(4) 0.52103(13) -0.0848(4) 0.0238(13) Uani d . . . 1 . .
H H87 0.150653 0.539977 -0.097444 0.029 Uiso calc U . R 1 . .
C C88 0.1069(4) 0.50086(12) -0.1548(4) 0.0201(12) Uani d . . . 1 . .
H H88 0.097613 0.505982 -0.215498 0.024 Uiso calc U . R 1 . .
C C89 0.0890(4) 0.47326(13) -0.1366(4) 0.0230(13) Uani d . . . 1 . .
H H89 0.067886 0.459347 -0.184614 0.028 Uiso calc U . R 1 . .
C C90 0.1020(4) 0.46594(12) -0.0482(4) 0.0203(13) Uani d . . . 1 . .
H H90 0.090071 0.446951 -0.035467 0.024 Uiso calc U . R 1 . .
C C91 0.3582(3) 0.46239(12) 0.1057(4) 0.0150(11) Uani d . . . 1 . .
C C92 0.3858(4) 0.48957(13) 0.0937(4) 0.0243(13) Uani d . . . 1 . .
H H92 0.396892 0.503922 0.139148 0.029 Uiso calc U . R 1 . .
C C93 0.3970(5) 0.49549(14) 0.0155(5) 0.0349(16) Uani d . . . 1 . .
H H93 0.416956 0.513955 0.007188 0.042 Uiso calc U . R 1 . .
C C94 0.3794(5) 0.47481(15) -0.0509(4) 0.0351(16) Uani d . . . 1 . .
H H94 0.387026 0.479181 -0.10493 0.042 Uiso calc U . R 1 . .
C C95 0.3509(5) 0.44790(15) -0.0401(4) 0.0335(16) Uani d . . . 1 . .
H H95 0.338952 0.43377 -0.086421 0.04 Uiso calc U . R 1 . .
C C96 0.3398(4) 0.44154(13) 0.0385(4) 0.0235(13) Uani d . . . 1 . .
H H96 0.319798 0.423055 0.046544 0.028 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pd1 N2 . 2.062(4) ?
Pd1 N1 . 2.065(4) ?
Pd1 Se2 . 2.3798(7) ?
Pd1 Se1 . 2.4125(7) ?
Pd2 N4 . 2.061(4) ?
Pd2 N3 . 2.066(4) ?
Pd2 Se2 . 2.3926(7) ?
Pd2 Se1 . 2.4082(7) ?
Pd3 N6 . 2.056(4) ?
Pd3 N5 . 2.063(4) ?
Pd3 Se3 . 2.4033(7) ?
Pd3 Se4 . 2.4040(6) ?
Pd4 N7 . 2.064(4) ?
Pd4 N8 . 2.069(4) ?
Pd4 Se3 . 2.3923(6) ?
Pd4 Se4 . 2.4003(7) ?
Pd5 N10 . 2.056(4) ?
Pd5 N9 . 2.064(4) ?
Pd5 Se5 . 2.3860(6) ?
Pd5 Se6 . 2.4060(7) ?
Pd6 N11 . 2.057(4) ?
Pd6 N12 . 2.064(4) ?
Pd6 Se5 . 2.3865(7) ?
Pd6 Se6 . 2.4106(6) ?
Se1 C27 . 1.929(5) ?
Se2 C21 . 1.937(5) ?
Se3 C59 . 1.933(5) ?
Se4 C53 . 1.932(5) ?
Se5 C91 . 1.927(5) ?
Se6 C85 . 1.934(5) ?
P1 F6 . 1.578(4) ?
P1 F3 . 1.582(4) ?
P1 F5 . 1.586(4) ?
P1 F4 . 1.589(4) ?
P1 F1 . 1.599(3) ?
P1 F2 . 1.620(3) ?
P2 F10 . 1.589(4) ?
P2 F11 . 1.592(3) ?
P2 F7 . 1.593(3) ?
P2 F8 . 1.594(3) ?
P2 F9 . 1.600(4) ?
P2 F12 . 1.605(4) ?
P3 F18 . 1.579(4) ?
P3 F14 . 1.591(4) ?
P3 F13 . 1.593(3) ?
P3 F15 . 1.599(3) ?
P3 F16 . 1.599(3) ?
P3 F17 . 1.607(4) ?
P4 F24 . 1.579(4) ?
P4 F21 . 1.584(4) ?
P4 F23 . 1.586(4) ?
P4 F22 . 1.589(4) ?
P4 F19 . 1.597(3) ?
P4 F20 . 1.615(3) ?
P5 F29 . 1.564(4) ?
P5 F27 . 1.572(4) ?
P5 F28 . 1.580(4) ?
P5 F30 . 1.584(4) ?
P5 F25 . 1.600(3) ?
P5 F26 . 1.604(3) ?
P6 F35 . 1.592(3) ?
P6 F32 . 1.597(4) ?
P6 F36 . 1.598(4) ?
P6 F31 . 1.601(3) ?
P6 F33 . 1.604(3) ?
P6 F34 . 1.615(4) ?
N1 C1 . 1.342(7) ?
N1 C5 . 1.348(7) ?
N2 C10 . 1.330(6) ?
N2 C6 . 1.364(7) ?
N3 C11 . 1.342(7) ?
N3 C15 . 1.348(7) ?
N4 C20 . 1.346(6) ?
N4 C16 . 1.349(6) ?
N5 C42 . 1.355(6) ?
N5 C38 . 1.359(6) ?
N6 C33 . 1.337(7) ?
N6 C37 . 1.356(7) ?
N7 C52 . 1.343(6) ?
N7 C48 . 1.353(6) ?
N8 C43 . 1.334(6) ?
N8 C47 . 1.356(6) ?
N9 C65 . 1.339(6) ?
N9 C69 . 1.354(6) ?
N10 C74 . 1.336(6) ?
N10 C70 . 1.357(7) ?
N11 C84 . 1.333(7) ?
N11 C80 . 1.357(7) ?
N12 C75 . 1.349(6) ?
N12 C79 . 1.358(6) ?
C1 C2 . 1.370(8) ?
C1 H1 . 0.95 ?
C2 C3 . 1.383(8) ?
C2 H2 . 0.95 ?
C3 C4 . 1.383(8) ?
C3 H3 . 0.95 ?
C4 C5 . 1.385(8) ?
C4 H4 . 0.95 ?
C5 C6 . 1.473(7) ?
C6 C7 . 1.374(7) ?
C7 C8 . 1.386(8) ?
C7 H7 . 0.95 ?
C8 C9 . 1.383(8) ?
C8 H8 . 0.95 ?
C9 C10 . 1.381(7) ?
C9 H9 . 0.95 ?
C10 H10 . 0.95 ?
C11 C12 . 1.395(8) ?
C11 H11 . 0.95 ?
C12 C13 . 1.366(9) ?
C12 H12 . 0.95 ?
C13 C14 . 1.379(8) ?
C13 H13 . 0.95 ?
C14 C15 . 1.394(8) ?
C14 H14 . 0.95 ?
C15 C16 . 1.475(7) ?
C16 C17 . 1.386(7) ?
C17 C18 . 1.375(8) ?
C17 H17 . 0.95 ?
C18 C19 . 1.381(8) ?
C18 H18 . 0.95 ?
C19 C20 . 1.374(7) ?
C19 H19 . 0.95 ?
C20 H20 . 0.95 ?
C21 C22 . 1.379(7) ?
C21 C26 . 1.390(7) ?
C22 C23 . 1.389(7) ?
C22 H22 . 0.95 ?
C23 C24 . 1.376(8) ?
C23 H23 . 0.95 ?
C24 C25 . 1.381(8) ?
C24 H24 . 0.95 ?
C25 C26 . 1.391(7) ?
C25 H25 . 0.95 ?
C26 H26 . 0.95 ?
C27 C28 . 1.385(7) ?
C27 C32 . 1.387(7) ?
C28 C29 . 1.396(8) ?
C28 H28 . 0.95 ?
C29 C30 . 1.384(8) ?
C29 H29 . 0.95 ?
C30 C31 . 1.380(8) ?
C30 H30 . 0.95 ?
C31 C32 . 1.393(7) ?
C31 H31 . 0.95 ?
C32 H32 . 0.95 ?
C33 C34 . 1.392(8) ?
C33 H33 . 0.95 ?
C34 C35 . 1.371(8) ?
C34 H34 . 0.95 ?
C35 C36 . 1.372(8) ?
C35 H35 . 0.95 ?
C36 C37 . 1.390(7) ?
C36 H36 . 0.95 ?
C37 C38 . 1.468(7) ?
C38 C39 . 1.384(7) ?
C39 C40 . 1.390(8) ?
C39 H39 . 0.95 ?
C40 C41 . 1.375(8) ?
C40 H40 . 0.95 ?
C41 C42 . 1.370(7) ?
C41 H41 . 0.95 ?
C42 H42 . 0.95 ?
C43 C44 . 1.380(7) ?
C43 H43 . 0.95 ?
C44 C45 . 1.381(8) ?
C44 H44 . 0.95 ?
C45 C46 . 1.386(8) ?
C45 H45 . 0.95 ?
C46 C47 . 1.386(7) ?
C46 H46 . 0.95 ?
C47 C48 . 1.473(7) ?
C48 C49 . 1.390(7) ?
C49 C50 . 1.376(8) ?
C49 H49 . 0.95 ?
C50 C51 . 1.375(8) ?
C50 H50 . 0.95 ?
C51 C52 . 1.380(7) ?
C51 H51 . 0.95 ?
C52 H52 . 0.95 ?
C53 C54 . 1.383(7) ?
C53 C58 . 1.389(7) ?
C54 C55 . 1.402(7) ?
C54 H54 . 0.95 ?
C55 C56 . 1.378(8) ?
C55 H55 . 0.95 ?
C56 C57 . 1.374(8) ?
C56 H56 . 0.95 ?
C57 C58 . 1.391(7) ?
C57 H57 . 0.95 ?
C58 H58 . 0.95 ?
C59 C60 . 1.379(7) ?
C59 C64 . 1.388(7) ?
C60 C61 . 1.382(7) ?
C60 H60 . 0.95 ?
C61 C62 . 1.384(8) ?
C61 H61 . 0.95 ?
C62 C63 . 1.387(8) ?
C62 H62 . 0.95 ?
C63 C64 . 1.383(7) ?
C63 H63 . 0.95 ?
C64 H64 . 0.95 ?
C65 C66 . 1.377(7) ?
C65 H65 . 0.95 ?
C66 C67 . 1.377(8) ?
C66 H66 . 0.95 ?
C67 C68 . 1.376(8) ?
C67 H67 . 0.95 ?
C68 C69 . 1.391(7) ?
C68 H68 . 0.95 ?
C69 C70 . 1.475(7) ?
C70 C71 . 1.384(7) ?
C71 C72 . 1.385(8) ?
C71 H71 . 0.95 ?
C72 C73 . 1.380(8) ?
C72 H72 . 0.95 ?
C73 C74 . 1.374(7) ?
C73 H73 . 0.95 ?
C74 H74 . 0.95 ?
C75 C76 . 1.376(7) ?
C75 H75 . 0.95 ?
C76 C77 . 1.375(8) ?
C76 H76 . 0.95 ?
C77 C78 . 1.374(8) ?
C77 H77 . 0.95 ?
C78 C79 . 1.376(7) ?
C78 H78 . 0.95 ?
C79 C80 . 1.474(7) ?
C80 C81 . 1.382(7) ?
C81 C82 . 1.378(8) ?
C81 H81 . 0.95 ?
C82 C83 . 1.382(8) ?
C82 H82 . 0.95 ?
C83 C84 . 1.376(8) ?
C83 H83 . 0.95 ?
C84 H84 . 0.95 ?
C85 C90 . 1.374(7) ?
C85 C86 . 1.382(7) ?
C86 C87 . 1.393(7) ?
C86 H86 . 0.95 ?
C87 C88 . 1.382(8) ?
C87 H87 . 0.95 ?
C88 C89 . 1.382(8) ?
C88 H88 . 0.95 ?
C89 C90 . 1.385(7) ?
C89 H89 . 0.95 ?
C90 H90 . 0.95 ?
C91 C92 . 1.386(8) ?
C91 C96 . 1.387(7) ?
C92 C93 . 1.371(8) ?
C92 H92 . 0.95 ?
C93 C94 . 1.375(9) ?
C93 H93 . 0.95 ?
C94 C95 . 1.374(9) ?
C94 H94 . 0.95 ?
C95 C96 . 1.382(8) ?
C95 H95 . 0.95 ?
C96 H96 . 0.95 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 Pd1 N1 . . 80.05(17) ?
N2 Pd1 Se2 . . 177.00(12) ?
N1 Pd1 Se2 . . 97.93(12) ?
N2 Pd1 Se1 . . 100.63(12) ?
N1 Pd1 Se1 . . 179.30(12) ?
Se2 Pd1 Se1 . . 81.40(2) ?
N4 Pd2 N3 . . 79.74(17) ?
N4 Pd2 Se2 . . 98.87(12) ?
N3 Pd2 Se2 . . 176.75(12) ?
N4 Pd2 Se1 . . 176.83(12) ?
N3 Pd2 Se1 . . 100.32(12) ?
Se2 Pd2 Se1 . . 81.23(2) ?
N6 Pd3 N5 . . 79.46(17) ?
N6 Pd3 Se3 . . 177.84(12) ?
N5 Pd3 Se3 . . 100.52(12) ?
N6 Pd3 Se4 . . 99.24(12) ?
N5 Pd3 Se4 . . 177.65(11) ?
Se3 Pd3 Se4 . . 80.85(2) ?
N7 Pd4 N8 . . 80.24(16) ?
N7 Pd4 Se3 . . 176.43(11) ?
N8 Pd4 Se3 . . 99.05(11) ?
N7 Pd4 Se4 . . 99.51(12) ?
N8 Pd4 Se4 . . 179.15(11) ?
Se3 Pd4 Se4 . . 81.15(2) ?
N10 Pd5 N9 . . 79.84(17) ?
N10 Pd5 Se5 . . 177.91(12) ?
N9 Pd5 Se5 . . 98.78(12) ?
N10 Pd5 Se6 . . 100.15(12) ?
N9 Pd5 Se6 . . 179.92(12) ?
Se5 Pd5 Se6 . . 81.23(2) ?
N11 Pd6 N12 . . 79.80(17) ?
N11 Pd6 Se5 . . 176.73(12) ?
N12 Pd6 Se5 . . 98.69(12) ?
N11 Pd6 Se6 . . 100.56(12) ?
N12 Pd6 Se6 . . 176.59(11) ?
Se5 Pd6 Se6 . . 81.12(2) ?
C27 Se1 Pd2 . . 101.70(16) ?
C27 Se1 Pd1 . . 101.11(15) ?
Pd2 Se1 Pd1 . . 95.74(2) ?
C21 Se2 Pd1 . . 103.76(15) ?
C21 Se2 Pd2 . . 101.18(15) ?
Pd1 Se2 Pd2 . . 97.03(2) ?
C59 Se3 Pd4 . . 104.07(15) ?
C59 Se3 Pd3 . . 100.27(15) ?
Pd4 Se3 Pd3 . . 96.58(2) ?
C53 Se4 Pd4 . . 102.37(15) ?
C53 Se4 Pd3 . . 102.61(15) ?
Pd4 Se4 Pd3 . . 96.35(2) ?
C91 Se5 Pd5 . . 102.28(16) ?
C91 Se5 Pd6 . . 101.27(16) ?
Pd5 Se5 Pd6 . . 96.30(2) ?
C85 Se6 Pd5 . . 100.97(16) ?
C85 Se6 Pd6 . . 104.12(15) ?
Pd5 Se6 Pd6 . . 95.13(2) ?
F6 P1 F3 . . 91.1(3) ?
F6 P1 F5 . . 90.0(3) ?
F3 P1 F5 . . 178.2(2) ?
F6 P1 F4 . . 179.3(2) ?
F3 P1 F4 . . 89.2(2) ?
F5 P1 F4 . . 89.6(2) ?
F6 P1 F1 . . 90.30(19) ?
F3 P1 F1 . . 90.4(2) ?
F5 P1 F1 . . 91.0(2) ?
F4 P1 F1 . . 90.34(19) ?
F6 P1 F2 . . 89.82(19) ?
F3 P1 F2 . . 89.88(19) ?
F5 P1 F2 . . 88.76(19) ?
F4 P1 F2 . . 89.54(19) ?
F1 P1 F2 . . 179.7(2) ?
F10 P2 F11 . . 91.2(2) ?
F10 P2 F7 . . 90.1(2) ?
F11 P2 F7 . . 89.83(18) ?
F10 P2 F8 . . 90.3(2) ?
F11 P2 F8 . . 90.1(2) ?
F7 P2 F8 . . 179.6(2) ?
F10 P2 F9 . . 90.2(2) ?
F11 P2 F9 . . 178.5(2) ?
F7 P2 F9 . . 90.33(18) ?
F8 P2 F9 . . 89.69(19) ?
F10 P2 F12 . . 179.8(3) ?
F11 P2 F12 . . 89.0(2) ?
F7 P2 F12 . . 89.86(19) ?
F8 P2 F12 . . 89.8(2) ?
F9 P2 F12 . . 89.6(2) ?
F18 P3 F14 . . 90.8(2) ?
F18 P3 F13 . . 90.7(2) ?
F14 P3 F13 . . 178.5(3) ?
F18 P3 F15 . . 90.25(19) ?
F14 P3 F15 . . 90.10(18) ?
F13 P3 F15 . . 89.89(17) ?
F18 P3 F16 . . 90.1(2) ?
F14 P3 F16 . . 90.22(18) ?
F13 P3 F16 . . 89.77(18) ?
F15 P3 F16 . . 179.5(2) ?
F18 P3 F17 . . 179.5(2) ?
F14 P3 F17 . . 89.3(2) ?
F13 P3 F17 . . 89.2(2) ?
F15 P3 F17 . . 89.27(19) ?
F16 P3 F17 . . 90.40(19) ?
F24 P4 F21 . . 90.8(2) ?
F24 P4 F23 . . 89.7(2) ?
F21 P4 F23 . . 178.7(2) ?
F24 P4 F22 . . 179.1(3) ?
F21 P4 F22 . . 90.0(2) ?
F23 P4 F22 . . 89.5(2) ?
F24 P4 F19 . . 90.26(19) ?
F21 P4 F19 . . 91.0(2) ?
F23 P4 F19 . . 90.18(19) ?
F22 P4 F19 . . 90.1(2) ?
F24 P4 F20 . . 89.47(19) ?
F21 P4 F20 . . 88.42(19) ?
F23 P4 F20 . . 90.36(18) ?
F22 P4 F20 . . 90.2(2) ?
F19 P4 F20 . . 179.4(2) ?
F29 P5 F27 . . 178.9(3) ?
F29 P5 F28 . . 91.0(3) ?
F27 P5 F28 . . 90.0(3) ?
F29 P5 F30 . . 90.6(3) ?
F27 P5 F30 . . 88.4(3) ?
F28 P5 F30 . . 178.4(3) ?
F29 P5 F25 . . 90.5(2) ?
F27 P5 F25 . . 89.9(2) ?
F28 P5 F25 . . 89.2(2) ?
F30 P5 F25 . . 90.7(2) ?
F29 P5 F26 . . 89.3(2) ?
F27 P5 F26 . . 90.3(2) ?
F28 P5 F26 . . 91.0(2) ?
F30 P5 F26 . . 89.2(2) ?
F25 P5 F26 . . 179.8(2) ?
F35 P6 F32 . . 89.7(2) ?
F35 P6 F36 . . 90.8(2) ?
F32 P6 F36 . . 90.6(2) ?
F35 P6 F31 . . 90.43(19) ?
F32 P6 F31 . . 179.1(2) ?
F36 P6 F31 . . 90.3(2) ?
F35 P6 F33 . . 179.1(2) ?
F32 P6 F33 . . 89.96(19) ?
F36 P6 F33 . . 90.03(19) ?
F31 P6 F33 . . 89.92(18) ?
F35 P6 F34 . . 89.70(19) ?
F32 P6 F34 . . 89.9(2) ?
F36 P6 F34 . . 179.3(2) ?
F31 P6 F34 . . 89.27(19) ?
F33 P6 F34 . . 89.46(19) ?
C1 N1 C5 . . 119.7(5) ?
C1 N1 Pd1 . . 126.0(4) ?
C5 N1 Pd1 . . 114.1(4) ?
C10 N2 C6 . . 119.6(5) ?
C10 N2 Pd1 . . 126.4(4) ?
C6 N2 Pd1 . . 114.0(3) ?
C11 N3 C15 . . 119.6(5) ?
C11 N3 Pd2 . . 125.9(4) ?
C15 N3 Pd2 . . 114.2(3) ?
C20 N4 C16 . . 119.3(4) ?
C20 N4 Pd2 . . 126.4(4) ?
C16 N4 Pd2 . . 114.3(3) ?
C42 N5 C38 . . 118.6(4) ?
C42 N5 Pd3 . . 126.8(3) ?
C38 N5 Pd3 . . 114.6(3) ?
C33 N6 C37 . . 119.8(5) ?
C33 N6 Pd3 . . 125.2(4) ?
C37 N6 Pd3 . . 114.8(3) ?
C52 N7 C48 . . 119.8(4) ?
C52 N7 Pd4 . . 126.4(4) ?
C48 N7 Pd4 . . 113.8(3) ?
C43 N8 C47 . . 119.2(4) ?
C43 N8 Pd4 . . 127.0(3) ?
C47 N8 Pd4 . . 113.7(3) ?
C65 N9 C69 . . 119.9(5) ?
C65 N9 Pd5 . . 125.7(4) ?
C69 N9 Pd5 . . 114.3(3) ?
C74 N10 C70 . . 119.4(5) ?
C74 N10 Pd5 . . 125.9(4) ?
C70 N10 Pd5 . . 114.6(3) ?
C84 N11 C80 . . 119.7(5) ?
C84 N11 Pd6 . . 125.9(4) ?
C80 N11 Pd6 . . 114.1(3) ?
C75 N12 C79 . . 119.0(4) ?
C75 N12 Pd6 . . 126.2(4) ?
C79 N12 Pd6 . . 114.7(3) ?
N1 C1 C2 . . 121.9(5) ?
N1 C1 H1 . . 119.0 ?
C2 C1 H1 . . 119.0 ?
C1 C2 C3 . . 119.3(5) ?
C1 C2 H2 . . 120.4 ?
C3 C2 H2 . . 120.4 ?
C2 C3 C4 . . 118.7(5) ?
C2 C3 H3 . . 120.6 ?
C4 C3 H3 . . 120.6 ?
C3 C4 C5 . . 119.7(5) ?
C3 C4 H4 . . 120.2 ?
C5 C4 H4 . . 120.2 ?
N1 C5 C4 . . 120.7(5) ?
N1 C5 C6 . . 116.0(5) ?
C4 C5 C6 . . 123.3(5) ?
N2 C6 C7 . . 120.5(5) ?
N2 C6 C5 . . 115.5(5) ?
C7 C6 C5 . . 124.0(5) ?
C6 C7 C8 . . 119.9(6) ?
C6 C7 H7 . . 120.1 ?
C8 C7 H7 . . 120.1 ?
C9 C8 C7 . . 119.2(5) ?
C9 C8 H8 . . 120.4 ?
C7 C8 H8 . . 120.4 ?
C10 C9 C8 . . 118.4(5) ?
C10 C9 H9 . . 120.8 ?
C8 C9 H9 . . 120.8 ?
N2 C10 C9 . . 122.5(6) ?
N2 C10 H10 . . 118.7 ?
C9 C10 H10 . . 118.7 ?
N3 C11 C12 . . 121.3(6) ?
N3 C11 H11 . . 119.3 ?
C12 C11 H11 . . 119.3 ?
C13 C12 C11 . . 119.4(6) ?
C13 C12 H12 . . 120.3 ?
C11 C12 H12 . . 120.3 ?
C12 C13 C14 . . 119.3(6) ?
C12 C13 H13 . . 120.3 ?
C14 C13 H13 . . 120.3 ?
C13 C14 C15 . . 119.5(6) ?
C13 C14 H14 . . 120.3 ?
C15 C14 H14 . . 120.3 ?
N3 C15 C14 . . 120.8(5) ?
N3 C15 C16 . . 115.5(5) ?
C14 C15 C16 . . 123.7(5) ?
N4 C16 C17 . . 120.8(5) ?
N4 C16 C15 . . 115.8(5) ?
C17 C16 C15 . . 123.3(5) ?
C18 C17 C16 . . 119.8(5) ?
C18 C17 H17 . . 120.1 ?
C16 C17 H17 . . 120.1 ?
C17 C18 C19 . . 118.9(5) ?
C17 C18 H18 . . 120.5 ?
C19 C18 H18 . . 120.5 ?
C20 C19 C18 . . 119.3(5) ?
C20 C19 H19 . . 120.4 ?
C18 C19 H19 . . 120.4 ?
N4 C20 C19 . . 121.9(5) ?
N4 C20 H20 . . 119.1 ?
C19 C20 H20 . . 119.1 ?
C22 C21 C26 . . 121.0(5) ?
C22 C21 Se2 . . 117.4(4) ?
C26 C21 Se2 . . 121.5(4) ?
C21 C22 C23 . . 119.4(5) ?
C21 C22 H22 . . 120.3 ?
C23 C22 H22 . . 120.3 ?
C24 C23 C22 . . 120.5(5) ?
C24 C23 H23 . . 119.8 ?
C22 C23 H23 . . 119.8 ?
C23 C24 C25 . . 119.8(5) ?
C23 C24 H24 . . 120.1 ?
C25 C24 H24 . . 120.1 ?
C24 C25 C26 . . 120.8(5) ?
C24 C25 H25 . . 119.6 ?
C26 C25 H25 . . 119.6 ?
C21 C26 C25 . . 118.6(5) ?
C21 C26 H26 . . 120.7 ?
C25 C26 H26 . . 120.7 ?
C28 C27 C32 . . 120.8(5) ?
C28 C27 Se1 . . 117.8(4) ?
C32 C27 Se1 . . 121.3(4) ?
C27 C28 C29 . . 119.5(5) ?
C27 C28 H28 . . 120.3 ?
C29 C28 H28 . . 120.3 ?
C30 C29 C28 . . 119.8(5) ?
C30 C29 H29 . . 120.1 ?
C28 C29 H29 . . 120.1 ?
C31 C30 C29 . . 120.4(5) ?
C31 C30 H30 . . 119.8 ?
C29 C30 H30 . . 119.8 ?
C30 C31 C32 . . 120.2(5) ?
C30 C31 H31 . . 119.9 ?
C32 C31 H31 . . 119.9 ?
C27 C32 C31 . . 119.3(5) ?
C27 C32 H32 . . 120.4 ?
C31 C32 H32 . . 120.4 ?
N6 C33 C34 . . 121.8(6) ?
N6 C33 H33 . . 119.1 ?
C34 C33 H33 . . 119.1 ?
C35 C34 C33 . . 118.5(6) ?
C35 C34 H34 . . 120.7 ?
C33 C34 H34 . . 120.7 ?
C34 C35 C36 . . 120.0(6) ?
C34 C35 H35 . . 120.0 ?
C36 C35 H35 . . 120.0 ?
C35 C36 C37 . . 119.5(6) ?
C35 C36 H36 . . 120.2 ?
C37 C36 H36 . . 120.2 ?
N6 C37 C36 . . 120.3(5) ?
N6 C37 C38 . . 115.4(5) ?
C36 C37 C38 . . 124.2(5) ?
N5 C38 C39 . . 121.1(5) ?
N5 C38 C37 . . 115.4(4) ?
C39 C38 C37 . . 123.5(5) ?
C38 C39 C40 . . 119.5(5) ?
C38 C39 H39 . . 120.3 ?
C40 C39 H39 . . 120.3 ?
C41 C40 C39 . . 119.0(5) ?
C41 C40 H40 . . 120.5 ?
C39 C40 H40 . . 120.5 ?
C42 C41 C40 . . 119.5(5) ?
C42 C41 H41 . . 120.3 ?
C40 C41 H41 . . 120.3 ?
N5 C42 C41 . . 122.3(5) ?
N5 C42 H42 . . 118.9 ?
C41 C42 H42 . . 118.9 ?
N8 C43 C44 . . 122.3(5) ?
N8 C43 H43 . . 118.8 ?
C44 C43 H43 . . 118.8 ?
C43 C44 C45 . . 119.3(5) ?
C43 C44 H44 . . 120.3 ?
C45 C44 H44 . . 120.3 ?
C44 C45 C46 . . 118.5(5) ?
C44 C45 H45 . . 120.8 ?
C46 C45 H45 . . 120.8 ?
C47 C46 C45 . . 119.8(5) ?
C47 C46 H46 . . 120.1 ?
C45 C46 H46 . . 120.1 ?
N8 C47 C46 . . 120.9(5) ?
N8 C47 C48 . . 115.9(4) ?
C46 C47 C48 . . 123.2(5) ?
N7 C48 C49 . . 120.2(5) ?
N7 C48 C47 . . 116.2(4) ?
C49 C48 C47 . . 123.6(5) ?
C50 C49 C48 . . 119.8(5) ?
C50 C49 H49 . . 120.1 ?
C48 C49 H49 . . 120.1 ?
C51 C50 C49 . . 119.6(5) ?
C51 C50 H50 . . 120.2 ?
C49 C50 H50 . . 120.2 ?
C50 C51 C52 . . 118.7(5) ?
C50 C51 H51 . . 120.6 ?
C52 C51 H51 . . 120.6 ?
N7 C52 C51 . . 122.0(5) ?
N7 C52 H52 . . 119.0 ?
C51 C52 H52 . . 119.0 ?
C54 C53 C58 . . 120.9(5) ?
C54 C53 Se4 . . 118.4(4) ?
C58 C53 Se4 . . 120.6(4) ?
C53 C54 C55 . . 119.3(5) ?
C53 C54 H54 . . 120.4 ?
C55 C54 H54 . . 120.4 ?
C56 C55 C54 . . 119.9(5) ?
C56 C55 H55 . . 120.1 ?
C54 C55 H55 . . 120.1 ?
C57 C56 C55 . . 120.2(5) ?
C57 C56 H56 . . 119.9 ?
C55 C56 H56 . . 119.9 ?
C56 C57 C58 . . 120.9(5) ?
C56 C57 H57 . . 119.5 ?
C58 C57 H57 . . 119.5 ?
C53 C58 C57 . . 118.7(5) ?
C53 C58 H58 . . 120.6 ?
C57 C58 H58 . . 120.6 ?
C60 C59 C64 . . 120.4(5) ?
C60 C59 Se3 . . 122.3(4) ?
C64 C59 Se3 . . 117.2(4) ?
C59 C60 C61 . . 119.6(5) ?
C59 C60 H60 . . 120.2 ?
C61 C60 H60 . . 120.2 ?
C60 C61 C62 . . 120.4(5) ?
C60 C61 H61 . . 119.8 ?
C62 C61 H61 . . 119.8 ?
C61 C62 C63 . . 119.9(5) ?
C61 C62 H62 . . 120.1 ?
C63 C62 H62 . . 120.1 ?
C64 C63 C62 . . 119.8(5) ?
C64 C63 H63 . . 120.1 ?
C62 C63 H63 . . 120.1 ?
C63 C64 C59 . . 119.9(5) ?
C63 C64 H64 . . 120.0 ?
C59 C64 H64 . . 120.0 ?
N9 C65 C66 . . 121.6(5) ?
N9 C65 H65 . . 119.2 ?
C66 C65 H65 . . 119.2 ?
C65 C66 C67 . . 119.4(5) ?
C65 C66 H66 . . 120.3 ?
C67 C66 H66 . . 120.3 ?
C68 C67 C66 . . 119.2(5) ?
C68 C67 H67 . . 120.4 ?
C66 C67 H67 . . 120.4 ?
C67 C68 C69 . . 119.6(5) ?
C67 C68 H68 . . 120.2 ?
C69 C68 H68 . . 120.2 ?
N9 C69 C68 . . 120.3(5) ?
N9 C69 C70 . . 115.7(5) ?
C68 C69 C70 . . 124.0(5) ?
N10 C70 C71 . . 120.6(5) ?
N10 C70 C69 . . 115.3(5) ?
C71 C70 C69 . . 124.0(5) ?
C70 C71 C72 . . 119.6(5) ?
C70 C71 H71 . . 120.2 ?
C72 C71 H71 . . 120.2 ?
C73 C72 C71 . . 118.9(5) ?
C73 C72 H72 . . 120.5 ?
C71 C72 H72 . . 120.5 ?
C74 C73 C72 . . 119.1(5) ?
C74 C73 H73 . . 120.4 ?
C72 C73 H73 . . 120.4 ?
N10 C74 C73 . . 122.3(5) ?
N10 C74 H74 . . 118.9 ?
C73 C74 H74 . . 118.9 ?
N12 C75 C76 . . 121.9(5) ?
N12 C75 H75 . . 119.0 ?
C76 C75 H75 . . 119.0 ?
C77 C76 C75 . . 119.2(5) ?
C77 C76 H76 . . 120.4 ?
C75 C76 H76 . . 120.4 ?
C78 C77 C76 . . 119.0(5) ?
C78 C77 H77 . . 120.5 ?
C76 C77 H77 . . 120.5 ?
C77 C78 C79 . . 120.3(5) ?
C77 C78 H78 . . 119.9 ?
C79 C78 H78 . . 119.9 ?
N12 C79 C78 . . 120.6(5) ?
N12 C79 C80 . . 114.8(4) ?
C78 C79 C80 . . 124.6(5) ?
N11 C80 C81 . . 120.2(5) ?
N11 C80 C79 . . 116.1(5) ?
C81 C80 C79 . . 123.7(5) ?
C82 C81 C80 . . 119.9(5) ?
C82 C81 H81 . . 120.0 ?
C80 C81 H81 . . 120.0 ?
C81 C82 C83 . . 119.3(5) ?
C81 C82 H82 . . 120.3 ?
C83 C82 H82 . . 120.3 ?
C84 C83 C82 . . 118.4(5) ?
C84 C83 H83 . . 120.8 ?
C82 C83 H83 . . 120.8 ?
N11 C84 C83 . . 122.5(5) ?
N11 C84 H84 . . 118.8 ?
C83 C84 H84 . . 118.8 ?
C90 C85 C86 . . 120.8(5) ?
C90 C85 Se6 . . 120.0(4) ?
C86 C85 Se6 . . 119.2(4) ?
C85 C86 C87 . . 119.0(5) ?
C85 C86 H86 . . 120.5 ?
C87 C86 H86 . . 120.5 ?
C88 C87 C86 . . 120.3(5) ?
C88 C87 H87 . . 119.9 ?
C86 C87 H87 . . 119.9 ?
C89 C88 C87 . . 120.0(5) ?
C89 C88 H88 . . 120.0 ?
C87 C88 H88 . . 120.0 ?
C88 C89 C90 . . 119.8(5) ?
C88 C89 H89 . . 120.1 ?
C90 C89 H89 . . 120.1 ?
C85 C90 C89 . . 120.1(5) ?
C85 C90 H90 . . 120.0 ?
C89 C90 H90 . . 120.0 ?
C92 C91 C96 . . 120.6(5) ?
C92 C91 Se5 . . 120.0(4) ?
C96 C91 Se5 . . 119.4(4) ?
C93 C92 C91 . . 119.2(6) ?
C93 C92 H92 . . 120.4 ?
C91 C92 H92 . . 120.4 ?
C92 C93 C94 . . 120.3(6) ?
C92 C93 H93 . . 119.9 ?
C94 C93 H93 . . 119.9 ?
C95 C94 C93 . . 120.9(6) ?
C95 C94 H94 . . 119.5 ?
C93 C94 H94 . . 119.5 ?
C94 C95 C96 . . 119.5(6) ?
C94 C95 H95 . . 120.2 ?
C96 C95 H95 . . 120.2 ?
C95 C96 C91 . . 119.4(6) ?
C95 C96 H96 . . 120.3 ?
C91 C96 H96 . . 120.3 ?

####################################################################### 
# 
# 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_CC29B_b_a
_database_code_depnum_ccdc_archive 'CCDC 2044722'
loop_
_audit_author_name
_audit_author_address
'Barbara Tirloni'
;Universidade Federal de Santa Maria
Brazil
;
_audit_update_record             
;
2021-08-25 deposited with the CCDC.	2021-08-30 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         'C32 H24 Cl2 F12 N4 P2 Pd2 Se2'
_chemical_formula_sum            'C32 H24 Cl2 F12 N4 P2 Pd2 Se2'
_chemical_formula_weight         1196.11

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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   8.2149(5)
_cell_length_b                   15.0033(10)
_cell_length_c                   16.3008(10)
_cell_angle_alpha                107.372(2)
_cell_angle_beta                 92.431(2)
_cell_angle_gamma                105.091(2)
_cell_volume                     1835.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    145(2)
_cell_measurement_reflns_used    8085
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      26.40

_exptl_crystal_description       needle
_exptl_crystal_colour            'yellow orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.164
_exptl_crystal_F_000             1152
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_min          0.01
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_max          0.18
_exptl_absorpt_coefficient_mu    3.290
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6724
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      145(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus X ray tube'
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100 diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31789
_diffrn_reflns_av_unetI/netI     0.0729
_diffrn_reflns_av_R_equivalents  0.0891
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.282
_diffrn_reflns_theta_max         26.422
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7546
_reflns_number_gt                5524
_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       'APEX3 v2015.5-2 (Bruker AXS Inc., 2015)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXT 2018 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2018)'
_computing_molecular_graphics    'Diamond (version 4.4.1)'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0154P)²+4.9627P] 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         7546
_refine_ls_number_parameters     489
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_ref         0.0732
_refine_ls_wR_factor_gt          0.0649
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.73859(5) 0.70205(3) 0.13577(2) 0.01217(10) Uani 1 1 d . . . . .
Pd2 Pd 0.64441(5) 0.51238(3) 0.23013(2) 0.01172(9) Uani 1 1 d . . . . .
Se1 Se 0.87312(6) 0.65622(4) 0.24370(3) 0.01569(12) Uani 1 1 d . . . . .
Se2 Se 0.49153(6) 0.59291(4) 0.16178(3) 0.01180(11) Uani 1 1 d . . . . .
Cl2 Cl 0.28377(19) 0.85996(11) 0.50459(10) 0.0345(4) Uani 1 1 d . . . . .
P1 P 0.73643(19) 1.04705(10) 0.19935(9) 0.0221(3) Uani 1 1 d . . . . .
P2 P 1.0000 0.5000 0.0000 0.0179(4) Uani 1 2 d S . P . .
P3 P 0.5000 0.5000 0.5000 0.0182(4) Uani 1 2 d S . P . .
F1 F 0.3080(3) 0.4756(2) 0.52227(18) 0.0251(7) Uani 1 1 d . . . . .
F2 F 0.4904(4) 0.3870(2) 0.47357(18) 0.0234(7) Uani 1 1 d . . . . .
F3 F 0.4313(4) 0.4854(2) 0.40237(17) 0.0242(7) Uani 1 1 d . . . . .
F4 F 0.8267(4) 0.5037(2) 0.0392(2) 0.0466(11) Uani 1 1 d . . . . .
F5 F 1.0998(4) 0.5973(2) 0.0751(2) 0.0373(9) Uani 1 1 d . . . . .
F6 F 0.9649(5) 0.5631(3) -0.0575(3) 0.0592(12) Uani 1 1 d . . . . .
F7 F 0.8391(4) 1.0908(2) 0.29400(19) 0.0323(8) Uani 1 1 d . . . . .
F8 F 0.7952(4) 1.1530(2) 0.18795(19) 0.0275(8) Uani 1 1 d . . . . .
F9 F 0.6327(4) 1.0045(2) 0.1037(2) 0.0374(9) Uani 1 1 d . . . . .
F10 F 0.6780(4) 0.9408(2) 0.2085(2) 0.0425(10) Uani 1 1 d . . . . .
F11 F 0.5698(4) 1.0701(2) 0.2371(2) 0.0343(8) Uani 1 1 d . . . . .
F12 F 0.9025(4) 1.0249(2) 0.1597(2) 0.0345(8) Uani 1 1 d . . . . .
N1 N 0.6269(5) 0.7366(3) 0.0393(3) 0.0154(9) Uani 1 1 d . . . . .
N2 N 0.9483(5) 0.7936(3) 0.1096(3) 0.0184(10) Uani 1 1 d . . . . .
N3 N 0.7706(5) 0.4422(3) 0.2902(3) 0.0184(10) Uani 1 1 d . . . . .
N4 N 0.4480(5) 0.3911(3) 0.2232(2) 0.0131(9) Uani 1 1 d . . . . .
C1 C 0.4610(7) 0.7066(4) 0.0080(3) 0.0195(12) Uani 1 1 d . . . . .
H1 H 0.3857 0.6597 0.0276 0.023 Uiso 1 1 calc R U . . .
C2 C 0.3963(8) 0.7414(4) -0.0515(3) 0.0246(13) Uani 1 1 d . . . . .
H2 H 0.2785 0.7185 -0.0729 0.029 Uiso 1 1 calc R U . . .
C3 C 0.5049(8) 0.8098(4) -0.0792(3) 0.0261(14) Uani 1 1 d . . . . .
H3 H 0.4624 0.8368 -0.1184 0.031 Uiso 1 1 calc R U . . .
C4 C 0.6755(8) 0.8388(4) -0.0496(3) 0.0260(14) Uani 1 1 d . . . . .
H4 H 0.7521 0.8843 -0.0700 0.031 Uiso 1 1 calc R U . . .
C5 C 0.7365(7) 0.8019(4) 0.0097(3) 0.0182(12) Uani 1 1 d . . . . .
C6 C 0.9172(7) 0.8287(4) 0.0454(4) 0.0217(13) Uani 1 1 d . . . . .
C7 C 1.0468(8) 0.8854(4) 0.0162(4) 0.0342(16) Uani 1 1 d . . . . .
H7 H 1.0230 0.9076 -0.0306 0.041 Uiso 1 1 calc R U . . .
C8 C 1.2125(8) 0.9099(4) 0.0558(5) 0.0406(18) Uani 1 1 d . . . . .
H8 H 1.3037 0.9488 0.0365 0.049 Uiso 1 1 calc R U . . .
C9 C 1.2422(7) 0.8766(4) 0.1238(5) 0.0389(18) Uani 1 1 d . . . . .
H9 H 1.3540 0.8937 0.1529 0.047 Uiso 1 1 calc R U . . .
C10 C 1.1089(7) 0.8187(4) 0.1487(4) 0.0294(15) Uani 1 1 d . . . . .
H10 H 1.1302 0.7954 0.1951 0.035 Uiso 1 1 calc R U . . .
C11 C 0.9339(6) 0.4737(5) 0.3234(3) 0.0254(14) Uani 1 1 d . . . . .
H11 H 1.0048 0.5300 0.3141 0.031 Uiso 1 1 calc R U . . .
C12 C 1.0036(7) 0.4271(4) 0.3709(4) 0.0275(10) Uani 1 1 d . . . . .
H12 H 1.1199 0.4520 0.3952 0.033 Uiso 1 1 calc R U . . .
C13 C 0.9026(8) 0.3448(5) 0.3824(4) 0.0324(16) Uani 1 1 d . . . . .
H13 H 0.9485 0.3111 0.4140 0.039 Uiso 1 1 calc R U . . .
C14 C 0.7343(7) 0.3112(4) 0.3479(3) 0.0237(13) Uani 1 1 d . . . . .
H14 H 0.6626 0.2539 0.3551 0.028 Uiso 1 1 calc R U . . .
C15 C 0.6705(7) 0.3621(4) 0.3024(3) 0.0183(12) Uani 1 1 d . . . . .
C16 C 0.4887(7) 0.3337(4) 0.2664(3) 0.0174(12) Uani 1 1 d . . . . .
C17 C 0.3657(7) 0.2571(4) 0.2779(3) 0.0236(13) Uani 1 1 d . . . . .
H17 H 0.3968 0.2171 0.3077 0.028 Uiso 1 1 calc R U . . .
C18 C 0.1978(7) 0.2388(4) 0.2458(3) 0.0275(10) Uani 1 1 d . . . . .
H18 H 0.1114 0.1877 0.2545 0.033 Uiso 1 1 calc R U . . .
C19 C 0.1589(6) 0.2968(4) 0.2008(3) 0.0179(12) Uani 1 1 d . . . . .
H19 H 0.0447 0.2850 0.1772 0.021 Uiso 1 1 calc R U . . .
C20 C 0.2854(6) 0.3717(4) 0.1902(3) 0.0150(11) Uani 1 1 d . . . . .
H20 H 0.2568 0.4107 0.1587 0.018 Uiso 1 1 calc R U . . .
C21 C 0.4252(8) 0.6748(4) 0.2626(4) 0.0324(9) Uani 1 1 d . . . . .
C22 C 0.4405(8) 0.7705(4) 0.2732(4) 0.0324(9) Uani 1 1 d . . . . .
H22 H 0.4826 0.7977 0.2300 0.039 Uiso 1 1 calc R U . . .
C23 C 0.3948(8) 0.8278(4) 0.3467(4) 0.0324(9) Uani 1 1 d . . . . .
H23 H 0.4062 0.8944 0.3541 0.039 Uiso 1 1 calc R U . . .
C24 C 0.3329(6) 0.7886(4) 0.4095(3) 0.0186(12) Uani 1 1 d . . . . .
C25 C 0.3161(7) 0.6934(4) 0.3983(3) 0.0265(14) Uani 1 1 d . . . . .
H25 H 0.2733 0.6657 0.4412 0.032 Uiso 1 1 calc R U . . .
C26 C 0.3612(8) 0.6368(4) 0.3245(4) 0.0302(14) Uani 1 1 d . . . . .
H26 H 0.3474 0.5698 0.3166 0.036 Uiso 1 1 calc R U . . .
Cl1A Cl 0.7409(6) 0.9229(3) 0.6081(2) 0.0247(9) Uani 0.503(7) 1 d . . P A 1
C27A C 0.844(2) 0.7546(10) 0.3473(10) 0.0129(8) Uani 0.503(7) 1 d . . P A 1
C28A C 0.8149(14) 0.8231(8) 0.3600(7) 0.0129(8) Uani 0.503(7) 1 d . . P A 1
H28A H 0.8062 0.8449 0.3113 0.016 Uiso 0.503(7) 1 calc R U P A 1
C29A C 0.7875(13) 0.8848(8) 0.4395(6) 0.0129(8) Uani 0.503(7) 1 d . . P A 1
H29A H 0.7726 0.9468 0.4445 0.016 Uiso 0.503(7) 1 calc R U P A 1
C30A C 0.7836(14) 0.8506(9) 0.5098(7) 0.0129(8) Uani 0.503(7) 1 d . . P A 1
C31A C 0.8084(14) 0.7623(8) 0.5045(7) 0.0129(8) Uani 0.503(7) 1 d . . P A 1
H31A H 0.8080 0.7419 0.5544 0.016 Uiso 0.503(7) 1 calc R U P A 1
C32A C 0.8339(14) 0.7029(9) 0.4258(7) 0.0129(8) Uani 0.503(7) 1 d . . P A 1
H32A H 0.8445 0.6393 0.4172 0.016 Uiso 0.252(3) 1 calc R U P A 1
H32B H 0.8445 0.6393 0.4172 0.016 Uiso 0.252(3) 1 calc R U P A 1
Cl1B Cl 0.8046(6) 0.9674(4) 0.6016(2) 0.0279(10) Uani 0.497(7) 1 d . . P A 2
C27B C 0.835(2) 0.7351(10) 0.3550(10) 0.0129(8) Uani 0.497(7) 1 d . . P A 2
C28B C 0.8828(14) 0.8540(8) 0.3571(7) 0.0129(8) Uani 0.497(7) 1 d . . P A 2
H28B H 0.9133 0.8733 0.3080 0.016 Uiso 0.248(3) 1 calc R U P A 2
H28C H 0.9133 0.8733 0.3080 0.016 Uiso 0.248(3) 1 calc R U P A 2
C29B C 0.8733(13) 0.9194(8) 0.4349(6) 0.0129(8) Uani 0.497(7) 1 d . . P A 2
H29B H 0.9027 0.9871 0.4422 0.016 Uiso 0.497(7) 1 calc R U P A 2
C30B C 0.8205(14) 0.8860(8) 0.5029(7) 0.0129(8) Uani 0.497(7) 1 d . . P A 2
C31B C 0.7843(14) 0.7883(9) 0.4952(7) 0.0129(8) Uani 0.497(7) 1 d . . P A 2
H31B H 0.7500 0.7663 0.5424 0.016 Uiso 0.497(7) 1 calc R U P A 2
C32B C 0.7991(14) 0.7230(9) 0.4166(7) 0.0129(8) Uani 0.497(7) 1 d . . P A 2
H32C H 0.7740 0.6571 0.4155 0.016 Uiso 0.497(7) 1 calc R U P A 2


_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 N1 2.048(4) . ?
Pd1 N2 2.053(4) . ?
Pd1 Se2 2.3953(6) . ?
Pd1 Se1 2.3965(7) . ?
Pd2 N3 2.059(4) . ?
Pd2 N4 2.064(4) . ?
Pd2 Se2 2.3986(6) . ?
Pd2 Se1 2.4093(7) . ?
Se1 C27B 1.935(17) . ?
Se1 C27A 1.952(16) . ?
Se2 C21 1.931(6) . ?
Cl2 C24 1.732(5) . ?
P1 F7 1.587(3) . ?
P1 F10 1.594(3) . ?
P1 F11 1.601(4) . ?
P1 F12 1.603(4) . ?
P1 F9 1.604(3) . ?
P1 F8 1.606(3) . ?
P2 F6 1.583(4) 2_765 ?
P2 F6 1.583(4) . ?
P2 F5 1.589(3) . ?
P2 F5 1.589(3) 2_765 ?
P2 F4 1.593(3) . ?
P2 F4 1.593(3) 2_765 ?
P3 F3 1.597(3) . ?
P3 F3 1.597(3) 2_666 ?
P3 F2 1.600(3) 2_666 ?
P3 F2 1.600(3) . ?
P3 F1 1.606(3) 2_666 ?
P3 F1 1.606(3) . ?
N1 C1 1.343(6) . ?
N1 C5 1.365(6) . ?
N2 C6 1.347(7) . ?
N2 C10 1.348(7) . ?
N3 C11 1.331(6) . ?
N3 C15 1.343(7) . ?
N4 C20 1.342(6) . ?
N4 C16 1.356(6) . ?
C1 C2 1.379(7) . ?
C2 C3 1.374(8) . ?
C3 C4 1.374(8) . ?
C4 C5 1.384(7) . ?
C5 C6 1.477(8) . ?
C6 C7 1.378(7) . ?
C7 C8 1.389(9) . ?
C8 C9 1.382(9) . ?
C9 C10 1.369(8) . ?
C11 C12 1.383(7) . ?
C12 C13 1.367(8) . ?
C13 C14 1.372(8) . ?
C14 C15 1.386(7) . ?
C15 C16 1.484(7) . ?
C16 C17 1.385(7) . ?
C17 C18 1.381(8) . ?
C18 C19 1.379(7) . ?
C19 C20 1.378(7) . ?
C21 C26 1.360(7) . ?
C21 C22 1.365(7) . ?
C22 C23 1.381(8) . ?
C23 C24 1.377(7) . ?
C24 C25 1.355(7) . ?
C25 C26 1.377(7) . ?
Cl1A C30A 1.753(12) . ?
C27A C28A 1.079(18) . ?
C27A C32A 1.677(18) . ?
C28A C29A 1.416(14) . ?
C29A C30A 1.386(14) . ?
C30A C31A 1.371(14) . ?
C31A C32A 1.386(15) . ?
Cl1B C30B 1.739(11) . ?
C27B C32B 1.112(19) . ?
C27B C28B 1.714(18) . ?
C28B C29B 1.372(14) . ?
C29B C30B 1.388(15) . ?
C30B C31B 1.383(15) . ?
C31B C32B 1.394(15) . ?

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 Pd1 N2 80.32(17) . . ?
N1 Pd1 Se2 98.49(12) . . ?
N2 Pd1 Se2 178.31(13) . . ?
N1 Pd1 Se1 177.41(11) . . ?
N2 Pd1 Se1 99.31(13) . . ?
Se2 Pd1 Se1 81.83(2) . . ?
N3 Pd2 N4 79.83(17) . . ?
N3 Pd2 Se2 178.62(12) . . ?
N4 Pd2 Se2 99.08(11) . . ?
N3 Pd2 Se1 99.57(13) . . ?
N4 Pd2 Se1 177.94(11) . . ?
Se2 Pd2 Se1 81.50(2) . . ?
C27B Se1 Pd1 106.7(4) . . ?
C27A Se1 Pd1 99.1(4) . . ?
C27B Se1 Pd2 97.2(4) . . ?
C27A Se1 Pd2 104.9(4) . . ?
Pd1 Se1 Pd2 95.38(2) . . ?
C21 Se2 Pd1 102.60(18) . . ?
C21 Se2 Pd2 99.79(18) . . ?
Pd1 Se2 Pd2 95.69(2) . . ?
F7 P1 F10 91.30(19) . . ?
F7 P1 F11 90.75(18) . . ?
F10 P1 F11 90.7(2) . . ?
F7 P1 F12 90.24(18) . . ?
F10 P1 F12 90.27(19) . . ?
F11 P1 F12 178.6(2) . . ?
F7 P1 F9 179.1(2) . . ?
F10 P1 F9 89.54(19) . . ?
F11 P1 F9 88.98(19) . . ?
F12 P1 F9 90.01(19) . . ?
F7 P1 F8 89.76(17) . . ?
F10 P1 F8 178.8(2) . . ?
F11 P1 F8 89.95(18) . . ?
F12 P1 F8 89.11(18) . . ?
F9 P1 F8 89.41(17) . . ?
F6 P2 F6 180.0 2_765 . ?
F6 P2 F5 90.4(2) 2_765 . ?
F6 P2 F5 89.6(2) . . ?
F6 P2 F5 89.6(2) 2_765 2_765 ?
F6 P2 F5 90.4(2) . 2_765 ?
F5 P2 F5 180.0 . 2_765 ?
F6 P2 F4 90.1(2) 2_765 . ?
F6 P2 F4 89.9(2) . . ?
F5 P2 F4 90.48(16) . . ?
F5 P2 F4 89.51(16) 2_765 . ?
F6 P2 F4 89.9(2) 2_765 2_765 ?
F6 P2 F4 90.1(2) . 2_765 ?
F5 P2 F4 89.52(16) . 2_765 ?
F5 P2 F4 90.48(16) 2_765 2_765 ?
F4 P2 F4 180.0 . 2_765 ?
F3 P3 F3 180.0 . 2_666 ?
F3 P3 F2 89.95(15) . 2_666 ?
F3 P3 F2 90.05(15) 2_666 2_666 ?
F3 P3 F2 90.05(15) . . ?
F3 P3 F2 89.95(15) 2_666 . ?
F2 P3 F2 180.0 2_666 . ?
F3 P3 F1 90.02(15) . 2_666 ?
F3 P3 F1 89.98(15) 2_666 2_666 ?
F2 P3 F1 90.11(15) 2_666 2_666 ?
F2 P3 F1 89.89(15) . 2_666 ?
F3 P3 F1 89.98(15) . . ?
F3 P3 F1 90.02(15) 2_666 . ?
F2 P3 F1 89.89(15) 2_666 . ?
F2 P3 F1 90.11(15) . . ?
F1 P3 F1 180.0(2) 2_666 . ?
C1 N1 C5 119.1(5) . . ?
C1 N1 Pd1 126.9(3) . . ?
C5 N1 Pd1 113.8(3) . . ?
C6 N2 C10 119.0(5) . . ?
C6 N2 Pd1 114.6(3) . . ?
C10 N2 Pd1 126.3(4) . . ?
C11 N3 C15 119.1(5) . . ?
C11 N3 Pd2 126.1(4) . . ?
C15 N3 Pd2 114.5(3) . . ?
C20 N4 C16 118.8(4) . . ?
C20 N4 Pd2 126.4(3) . . ?
C16 N4 Pd2 114.2(3) . . ?
N1 C1 C2 122.2(5) . . ?
C3 C2 C1 118.9(5) . . ?
C4 C3 C2 119.2(5) . . ?
C3 C4 C5 120.3(5) . . ?
N1 C5 C4 120.1(5) . . ?
N1 C5 C6 115.6(5) . . ?
C4 C5 C6 124.3(5) . . ?
N2 C6 C7 121.5(5) . . ?
N2 C6 C5 115.2(4) . . ?
C7 C6 C5 123.3(5) . . ?
C6 C7 C8 119.4(6) . . ?
C9 C8 C7 118.7(5) . . ?
C10 C9 C8 119.3(6) . . ?
N2 C10 C9 122.1(6) . . ?
N3 C11 C12 122.1(6) . . ?
C13 C12 C11 119.0(5) . . ?
C12 C13 C14 119.4(5) . . ?
C13 C14 C15 119.1(6) . . ?
N3 C15 C14 121.3(5) . . ?
N3 C15 C16 115.9(4) . . ?
C14 C15 C16 122.7(5) . . ?
N4 C16 C17 121.3(5) . . ?
N4 C16 C15 115.1(5) . . ?
C17 C16 C15 123.6(5) . . ?
C18 C17 C16 119.8(5) . . ?
C19 C18 C17 118.3(5) . . ?
C20 C19 C18 120.0(5) . . ?
N4 C20 C19 121.8(5) . . ?
C26 C21 C22 119.0(5) . . ?
C26 C21 Se2 119.7(4) . . ?
C22 C21 Se2 121.3(4) . . ?
C21 C22 C23 120.0(5) . . ?
C24 C23 C22 120.2(5) . . ?
C25 C24 C23 119.5(5) . . ?
C25 C24 Cl2 119.1(4) . . ?
C23 C24 Cl2 121.3(4) . . ?
C24 C25 C26 119.7(5) . . ?
C21 C26 C25 121.5(5) . . ?
C28A C27A C32A 118.6(14) . . ?
C28A C27A Se1 135.0(13) . . ?
C32A C27A Se1 105.4(8) . . ?
C27A C28A C29A 128.6(13) . . ?
C30A C29A C28A 117.0(10) . . ?
C31A C30A C29A 122.5(10) . . ?
C31A C30A Cl1A 119.3(8) . . ?
C29A C30A Cl1A 118.2(9) . . ?
C30A C31A C32A 119.4(10) . . ?
C31A C32A C27A 113.3(10) . . ?
C32B C27B C28B 114.8(15) . . ?
C32B C27B Se1 136.3(13) . . ?
C28B C27B Se1 108.8(8) . . ?
C29B C28B C27B 115.0(10) . . ?
C28B C29B C30B 119.7(10) . . ?
C31B C30B C29B 121.3(10) . . ?
C31B C30B Cl1B 118.3(9) . . ?
C29B C30B Cl1B 120.4(8) . . ?
C30B C31B C32B 118.5(10) . . ?
C27B C32B C31B 130.7(14) . . ?

_refine_diff_density_max         2.021
_refine_diff_density_min         -1.329
_refine_diff_density_rms         0.161

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2044723'
loop_
_audit_author_name
_audit_author_address
'Barbara Tirloni'
;Universidade Federal de Santa Maria
Brazil
;
_audit_update_record             
;
2021-08-26 deposited with the CCDC.	2021-08-30 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         'C30 H24 F12 N6 O0 P2 Pd3 Se2'
_chemical_formula_sum            'C30 H24 F12 N6 O0 P2 Pd3 Se2'
_chemical_formula_weight         1235.61

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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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'

_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                   12.8829(13)
_cell_length_b                   14.2924(15)
_cell_length_c                   16.5898(17)
_cell_angle_alpha                72.297(4)
_cell_angle_beta                 70.672(3)
_cell_angle_gamma                67.031(4)
_cell_volume                     2599.6(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9751
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      27.16

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_F_000             1180
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    2.555
_shelx_estimated_absorpt_T_min   0.428
_shelx_estimated_absorpt_T_max   0.629
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.5801
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   
;
SADABS (version 2014/5; Bruker, 2014) was used to perform the multi-scan
absorption correction.
;
_exptl_absorpt_special_details   
;
 program platon squeeze was used to remove diffuse electron density
(solvent acessible void) in the unit cell. It corresponds to aproximatelly
 ten tetrahydrofuran solvent molecules per unit cell.
;
_diffrn_ambient_temperature      100(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            45149
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.456
_diffrn_reflns_theta_max         27.225
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11557
_reflns_number_gt                9006
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0215P)²+4.8208P] 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         11557
_refine_ls_number_parameters     496
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_ref         0.0811
_refine_ls_wR_factor_gt          0.0734
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

# SQUEEZE RESULTS (Version =  50315)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.080 0.500 0.776 997 393 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
        It corresponds to aproximatelly ten tetrahydrofuran solvent
        molecules per unit cell.
;

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 0.54733(2) 0.21697(2) 0.69509(2) 0.02182(7) Uani 1 1 d . . . . .
C1 C 0.8110(3) 0.1682(3) 0.6350(3) 0.0320(9) Uani 1 1 d . . . . .
H1 H 0.8052 0.1853 0.6878 0.038 Uiso 1 1 calc R U . . .
N1 N 0.7153(3) 0.1682(2) 0.6202(2) 0.0247(6) Uani 1 1 d . . . . .
F1 F 0.7457(2) 0.7875(2) 0.74778(16) 0.0486(6) Uani 1 1 d . . . . .
P1 P 0.77263(9) 0.83869(8) 0.64566(7) 0.0308(2) Uani 1 1 d . . . . .
Se1 Se 0.57551(3) 0.27019(3) 0.80782(2) 0.02664(9) Uani 1 1 d . . . . .
Pd2 Pd 0.43032(2) 0.19649(2) 0.90615(2) 0.02298(7) Uani 1 1 d . . . . .
C2 C 0.9180(3) 0.1443(3) 0.5768(3) 0.0364(9) Uani 1 1 d . . . . .
H2 H 0.9850 0.1442 0.5892 0.044 Uiso 1 1 calc R U . . .
N2 N 0.5174(2) 0.1731(2) 0.59925(19) 0.0232(6) Uani 1 1 d . . . . .
F2 F 0.79952(19) 0.88980(19) 0.54426(14) 0.0373(5) Uani 1 1 d . . . . .
P2 P 0.85994(8) 0.95382(8) 0.25941(7) 0.0279(2) Uani 1 1 d . . . . .
Se2 Se 0.35376(3) 0.28248(3) 0.77993(2) 0.02689(9) Uani 1 1 d . . . . .
Pd3 Pd 0.41416(3) 0.42147(2) 0.78021(2) 0.03157(8) Uani 1 1 d . . . . .
C3 C 0.9250(3) 0.1208(3) 0.5007(3) 0.0374(10) Uani 1 1 d . . . . .
H3 H 0.9973 0.1056 0.4588 0.045 Uiso 1 1 calc R U . . .
N3 N 0.3022(3) 0.1348(2) 0.9896(2) 0.0282(7) Uani 1 1 d . . . . .
F3 F 0.7302(2) 0.7590(2) 0.62555(17) 0.0445(6) Uani 1 1 d . . . . .
F5 F 0.8149(2) 0.9186(2) 0.66602(16) 0.0436(6) Uani 1 1 d . . . . .
C5 C 0.7221(3) 0.1440(3) 0.5459(2) 0.0233(7) Uani 1 1 d . . . . .
N5 N 0.2715(4) 0.5496(3) 0.7601(3) 0.0516(10) Uani 1 1 d . . . . .
F4 F 0.64279(19) 0.91841(19) 0.65785(15) 0.0389(5) Uani 1 1 d . . . . .
C4 C 0.8275(3) 0.1192(3) 0.4846(3) 0.0329(9) Uani 1 1 d . . . . .
H4 H 0.8322 0.1014 0.4325 0.039 Uiso 1 1 calc R U . . .
N4 N 0.4982(3) 0.1274(2) 1.01464(19) 0.0245(6) Uani 1 1 d . . . . .
F9 F 0.8240(2) 0.8872(2) 0.21883(18) 0.0479(7) Uani 1 1 d . . . . .
C9 C 0.4031(3) 0.1477(3) 0.5259(3) 0.0344(9) Uani 1 1 d . . . . .
H9 H 0.3295 0.1486 0.5247 0.041 Uiso 1 1 calc R U . . .
F8 F 0.8781(3) 1.0303(3) 0.16701(19) 0.0665(9) Uani 1 1 d . . . . .
C8 C 0.5000(3) 0.1203(3) 0.4586(3) 0.0357(9) Uani 1 1 d . . . . .
H8 H 0.4938 0.1030 0.4098 0.043 Uiso 1 1 calc R U . . .
F7 F 0.8405(2) 0.8798(2) 0.35160(17) 0.0526(7) Uani 1 1 d . . . . .
C7 C 0.6059(3) 0.1186(3) 0.4634(2) 0.0307(8) Uani 1 1 d . . . . .
H7 H 0.6733 0.0994 0.4181 0.037 Uiso 1 1 calc R U . . .
F6 F 0.9020(2) 0.7593(2) 0.63261(19) 0.0530(7) Uani 1 1 d . . . . .
C6 C 0.6132(3) 0.1451(3) 0.5348(2) 0.0244(7) Uani 1 1 d . . . . .
N6 N 0.4709(4) 0.5390(3) 0.7806(2) 0.0425(9) Uani 1 1 d . . . . .
F10 F 0.7273(2) 1.0252(2) 0.28215(18) 0.0518(7) Uani 1 1 d . . . . .
C10 C 0.4163(3) 0.1735(3) 0.5947(3) 0.0311(8) Uani 1 1 d . . . . .
H10 H 0.3500 0.1924 0.6409 0.037 Uiso 1 1 calc R U . . .
F11 F 0.8952(3) 1.0223(2) 0.2994(2) 0.0573(8) Uani 1 1 d . . . . .
C11 C 0.2060(3) 0.1387(3) 0.9711(3) 0.0380(10) Uani 1 1 d . . . . .
H11 H 0.1940 0.1718 0.9144 0.046 Uiso 1 1 calc R U . . .
F12 F 0.9925(2) 0.8841(2) 0.23708(17) 0.0473(6) Uani 1 1 d . . . . .
C12 C 0.1250(4) 0.0967(4) 1.0311(3) 0.0520(12) Uani 1 1 d . . . . .
H12 H 0.0583 0.1002 1.0162 0.062 Uiso 1 1 calc R U . . .
C13 C 0.1424(4) 0.0494(4) 1.1135(3) 0.0529(13) Uani 1 1 d . . . . .
H13 H 0.0874 0.0200 1.1563 0.063 Uiso 1 1 calc R U . . .
C14 C 0.2405(4) 0.0449(4) 1.1336(3) 0.0416(10) Uani 1 1 d . . . . .
H14 H 0.2530 0.0133 1.1904 0.050 Uiso 1 1 calc R U . . .
C19 C 0.6362(4) 0.0794(3) 1.0983(3) 0.0343(9) Uani 1 1 d . . . . .
H19 H 0.7083 0.0791 1.1021 0.041 Uiso 1 1 calc R U . . .
C18 C 0.5665(4) 0.0337(3) 1.1687(3) 0.0351(9) Uani 1 1 d . . . . .
H18 H 0.5903 0.0014 1.2217 0.042 Uiso 1 1 calc R U . . .
C17 C 0.4616(4) 0.0350(3) 1.1619(2) 0.0304(8) Uani 1 1 d . . . . .
H17 H 0.4130 0.0034 1.2099 0.037 Uiso 1 1 calc R U . . .
C16 C 0.4287(3) 0.0834(3) 1.0835(2) 0.0270(8) Uani 1 1 d . . . . .
C15 C 0.3200(3) 0.0872(3) 1.0699(2) 0.0289(8) Uani 1 1 d . . . . .
C20 C 0.5991(3) 0.1257(3) 1.0222(2) 0.0295(8) Uani 1 1 d . . . . .
H20 H 0.6469 0.1573 0.9735 0.035 Uiso 1 1 calc R U . . .
C21 C 0.1762(6) 0.5484(4) 0.7476(5) 0.079(2) Uani 1 1 d . . . . .
H21 H 0.1720 0.4843 0.7456 0.095 Uiso 1 1 calc R U . . .
C22 C 0.0817(6) 0.6376(5) 0.7372(6) 0.101(3) Uani 1 1 d . . . . .
H22 H 0.0145 0.6354 0.7267 0.121 Uiso 1 1 calc R U . . .
C23 C 0.0884(7) 0.7292(5) 0.7424(5) 0.098(3) Uani 1 1 d . . . . .
H23 H 0.0239 0.7909 0.7383 0.118 Uiso 1 1 calc R U . . .
C24 C 0.1879(6) 0.7312(4) 0.7535(4) 0.0772(19) Uani 1 1 d . . . . .
H24 H 0.1937 0.7947 0.7555 0.093 Uiso 1 1 calc R U . . .
C25 C 0.2810(5) 0.6394(3) 0.7620(3) 0.0531(13) Uani 1 1 d . . . . .
C26 C 0.3915(5) 0.6345(4) 0.7717(3) 0.0497(12) Uani 1 1 d . . . . .
C27 C 0.4181(6) 0.7204(4) 0.7693(3) 0.0618(16) Uani 1 1 d . . . . .
H27 H 0.3617 0.7874 0.7634 0.074 Uiso 1 1 calc R U . . .
C28 C 0.5265(6) 0.7080(4) 0.7757(4) 0.0699(17) Uani 1 1 d . . . . .
H28 H 0.5454 0.7664 0.7746 0.084 Uiso 1 1 calc R U . . .
C29 C 0.6071(5) 0.6113(4) 0.7835(4) 0.0651(16) Uani 1 1 d . . . . .
H29 H 0.6827 0.6016 0.7873 0.078 Uiso 1 1 calc R U . . .
C30 C 0.5764(5) 0.5274(4) 0.7858(3) 0.0511(12) Uani 1 1 d . . . . .
H30 H 0.6321 0.4600 0.7913 0.061 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 N2 2.067(3) . ?
Pd1 N1 2.069(3) . ?
Pd1 Se2 2.3942(5) . ?
Pd1 Se1 2.3955(5) . ?
Pd1 Pd3 3.2363(5) . ?
C1 N1 1.334(5) . ?
C1 C2 1.379(6) . ?
C1 H1 0.9500 . ?
N1 C5 1.346(5) . ?
F1 P1 1.606(3) . ?
P1 F6 1.596(3) . ?
P1 F3 1.596(3) . ?
P1 F2 1.596(2) . ?
P1 F5 1.599(2) . ?
P1 F4 1.602(2) . ?
Se1 Pd3 2.3928(5) . ?
Se1 Pd2 2.3963(5) . ?
Pd2 N4 2.065(3) . ?
Pd2 N3 2.074(3) . ?
Pd2 Se2 2.3924(5) . ?
Pd2 Pd3 3.2292(5) . ?
C2 C3 1.370(6) . ?
C2 H2 0.9500 . ?
N2 C10 1.327(4) . ?
N2 C6 1.351(4) . ?
P2 F7 1.578(3) . ?
P2 F9 1.586(2) . ?
P2 F12 1.589(3) . ?
P2 F8 1.595(3) . ?
P2 F11 1.596(3) . ?
P2 F10 1.597(3) . ?
Se2 Pd3 2.4014(5) . ?
Pd3 N5 2.062(4) . ?
Pd3 N6 2.080(4) . ?
C3 C4 1.378(5) . ?
C3 H3 0.9500 . ?
N3 C15 1.349(5) . ?
N3 C11 1.348(5) . ?
C5 C4 1.390(5) . ?
C5 C6 1.468(5) . ?
N5 C21 1.319(7) . ?
N5 C25 1.345(6) . ?
C4 H4 0.9500 . ?
N4 C20 1.336(5) . ?
N4 C16 1.352(5) . ?
C9 C10 1.379(5) . ?
C9 C8 1.385(6) . ?
C9 H9 0.9500 . ?
C8 C7 1.383(5) . ?
C8 H8 0.9500 . ?
C7 C6 1.389(5) . ?
C7 H7 0.9500 . ?
N6 C30 1.332(6) . ?
N6 C26 1.348(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.370(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.378(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.384(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(5) . ?
C14 H14 0.9500 . ?
C19 C18 1.377(6) . ?
C19 C20 1.381(5) . ?
C19 H19 0.9500 . ?
C18 C17 1.385(6) . ?
C18 H18 0.9500 . ?
C17 C16 1.393(5) . ?
C17 H17 0.9500 . ?
C16 C15 1.468(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.390(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.375(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.367(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.397(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.457(8) . ?
C26 C27 1.385(7) . ?
C27 C28 1.373(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.366(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.387(6) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?

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 Pd1 N1 79.96(11) . . ?
N2 Pd1 Se2 101.45(8) . . ?
N1 Pd1 Se2 176.95(8) . . ?
N2 Pd1 Se1 178.18(8) . . ?
N1 Pd1 Se1 101.83(8) . . ?
Se2 Pd1 Se1 76.743(16) . . ?
N2 Pd1 Pd3 131.10(8) . . ?
N1 Pd1 Pd3 129.45(8) . . ?
Se2 Pd1 Pd3 47.652(12) . . ?
Se1 Pd1 Pd3 47.443(13) . . ?
N1 C1 C2 122.6(4) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C1 N1 C5 119.4(3) . . ?
C1 N1 Pd1 126.6(3) . . ?
C5 N1 Pd1 113.7(2) . . ?
F6 P1 F3 90.01(15) . . ?
F6 P1 F2 89.68(15) . . ?
F3 P1 F2 89.90(13) . . ?
F6 P1 F5 90.10(15) . . ?
F3 P1 F5 179.85(18) . . ?
F2 P1 F5 90.21(13) . . ?
F6 P1 F4 179.47(15) . . ?
F3 P1 F4 89.72(14) . . ?
F2 P1 F4 89.86(13) . . ?
F5 P1 F4 90.18(14) . . ?
F6 P1 F1 90.31(15) . . ?
F3 P1 F1 90.29(14) . . ?
F2 P1 F1 179.82(15) . . ?
F5 P1 F1 89.61(14) . . ?
F4 P1 F1 90.15(14) . . ?
Pd3 Se1 Pd1 85.044(16) . . ?
Pd3 Se1 Pd2 84.797(18) . . ?
Pd1 Se1 Pd2 86.828(16) . . ?
N4 Pd2 N3 79.60(12) . . ?
N4 Pd2 Se2 177.70(8) . . ?
N3 Pd2 Se2 102.05(9) . . ?
N4 Pd2 Se1 101.58(8) . . ?
N3 Pd2 Se1 178.77(9) . . ?
Se2 Pd2 Se1 76.761(16) . . ?
N4 Pd2 Pd3 129.93(8) . . ?
N3 Pd2 Pd3 131.35(9) . . ?
Se2 Pd2 Pd3 47.771(12) . . ?
Se1 Pd2 Pd3 47.556(13) . . ?
C3 C2 C1 118.1(4) . . ?
C3 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
C10 N2 C6 119.6(3) . . ?
C10 N2 Pd1 126.8(3) . . ?
C6 N2 Pd1 113.6(2) . . ?
F7 P2 F9 90.63(16) . . ?
F7 P2 F12 89.92(15) . . ?
F9 P2 F12 91.38(14) . . ?
F7 P2 F8 179.0(2) . . ?
F9 P2 F8 89.99(16) . . ?
F12 P2 F8 90.86(16) . . ?
F7 P2 F11 90.00(16) . . ?
F9 P2 F11 179.20(16) . . ?
F12 P2 F11 89.11(15) . . ?
F8 P2 F11 89.38(17) . . ?
F7 P2 F10 90.27(15) . . ?
F9 P2 F10 89.49(14) . . ?
F12 P2 F10 179.11(15) . . ?
F8 P2 F10 88.94(17) . . ?
F11 P2 F10 90.02(15) . . ?
Pd2 Se2 Pd1 86.946(17) . . ?
Pd2 Se2 Pd3 84.694(16) . . ?
Pd1 Se2 Pd3 84.885(17) . . ?
N5 Pd3 N6 79.27(16) . . ?
N5 Pd3 Se1 178.03(13) . . ?
N6 Pd3 Se1 101.82(11) . . ?
N5 Pd3 Se2 102.27(12) . . ?
N6 Pd3 Se2 178.46(11) . . ?
Se1 Pd3 Se2 76.657(17) . . ?
N5 Pd3 Pd2 130.43(13) . . ?
N6 Pd3 Pd2 131.50(10) . . ?
Se1 Pd3 Pd2 47.647(12) . . ?
Se2 Pd3 Pd2 47.536(12) . . ?
N5 Pd3 Pd1 132.82(11) . . ?
N6 Pd3 Pd1 131.28(11) . . ?
Se1 Pd3 Pd1 47.513(12) . . ?
Se2 Pd3 Pd1 47.463(13) . . ?
Pd2 Pd3 Pd1 61.242(11) . . ?
C2 C3 C4 120.2(4) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C15 N3 C11 119.0(3) . . ?
C15 N3 Pd2 114.4(2) . . ?
C11 N3 Pd2 126.6(3) . . ?
N1 C5 C4 120.8(3) . . ?
N1 C5 C6 116.1(3) . . ?
C4 C5 C6 123.2(3) . . ?
C21 N5 C25 120.3(5) . . ?
C21 N5 Pd3 125.4(3) . . ?
C25 N5 Pd3 114.2(3) . . ?
C3 C4 C5 118.9(4) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C20 N4 C16 119.7(3) . . ?
C20 N4 Pd2 126.3(2) . . ?
C16 N4 Pd2 114.0(2) . . ?
C10 C9 C8 118.3(4) . . ?
C10 C9 H9 120.9 . . ?
C8 C9 H9 120.9 . . ?
C7 C8 C9 119.1(4) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
C8 C7 C6 119.7(4) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
N2 C6 C7 120.4(3) . . ?
N2 C6 C5 116.2(3) . . ?
C7 C6 C5 123.3(3) . . ?
C30 N6 C26 119.8(4) . . ?
C30 N6 Pd3 125.9(3) . . ?
C26 N6 Pd3 114.2(3) . . ?
N2 C10 C9 122.9(4) . . ?
N2 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
N3 C11 C12 122.5(4) . . ?
N3 C11 H11 118.8 . . ?
C12 C11 H11 118.8 . . ?
C11 C12 C13 118.6(4) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
C12 C13 C14 119.7(4) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C15 C14 C13 119.0(4) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C18 C19 C20 118.6(4) . . ?
C18 C19 H19 120.7 . . ?
C20 C19 H19 120.7 . . ?
C19 C18 C17 119.8(4) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C17 C16 118.8(4) . . ?
C18 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
N4 C16 C17 120.8(4) . . ?
N4 C16 C15 116.5(3) . . ?
C17 C16 C15 122.6(3) . . ?
N3 C15 C14 121.3(4) . . ?
N3 C15 C16 115.4(3) . . ?
C14 C15 C16 123.4(4) . . ?
N4 C20 C19 122.2(4) . . ?
N4 C20 H20 118.9 . . ?
C19 C20 H20 118.9 . . ?
N5 C21 C22 122.4(6) . . ?
N5 C21 H21 118.8 . . ?
C22 C21 H21 118.8 . . ?
C23 C22 C21 117.9(6) . . ?
C23 C22 H22 121.1 . . ?
C21 C22 H22 121.1 . . ?
C24 C23 C22 120.0(5) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 119.5(6) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
N5 C25 C24 119.9(6) . . ?
N5 C25 C26 116.7(4) . . ?
C24 C25 C26 123.5(5) . . ?
N6 C26 C27 120.5(5) . . ?
N6 C26 C25 115.5(4) . . ?
C27 C26 C25 124.0(5) . . ?
C28 C27 C26 119.6(5) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C29 C28 C27 119.6(5) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C28 C29 C30 118.8(6) . . ?
C28 C29 H29 120.6 . . ?
C30 C29 H29 120.6 . . ?
N6 C30 C29 121.7(5) . . ?
N6 C30 H30 119.1 . . ?
C29 C30 H30 119.1 . . ?

_refine_diff_density_max         1.072
_refine_diff_density_min         -1.299
_refine_diff_density_rms         0.105



