#------------------------------------------------------------------------------
#$Date: 2021-09-15 03:16:38 +0300 (Wed, 15 Sep 2021) $
#$Revision: 269143 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/09/7060951.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7060951
loop_
_publ_author_name
'Cechin, Camila N.'
'Cabral, Bruno N.'
'Bublitz, Fabrício'
'Bortolotto, Tanize'
'da Silveira, Géssica D.'
'de Carvalho, Leandro M.'
'Cargnelutti, Roberta'
'Abram, Ulrich'
'Nakagaki, Shirley'
'Lang, Ernesto S.'
'Tirloni, Bárbara'
_publ_section_title
;
 Nuclearity growth of new PdII complexes induced by the electronic effect
 of selenium-containing ligands
;
_journal_name_full               'New Journal of Chemistry'
_journal_paper_doi               10.1039/D1NJ03710B
_journal_year                    2021
_chemical_formula_moiety         'C32 H26 F12 N4 P2 Pd2 Se2'
_chemical_formula_sum            'C32 H26 F12 N4 P2 Pd2 Se2'
_chemical_formula_weight         1127.23
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-08-25 deposited with the CCDC.	2021-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.209(2)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   15.7921(11)
_cell_length_b                   46.834(4)
_cell_length_c                   16.0606(11)
_cell_measurement_reflns_used    9401
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      27.08
_cell_measurement_theta_min      2.30
_cell_volume                     10657.3(14)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'APEX3 v2015.5-2 (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_computing_publication_material  vim
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100 diffractometer'
_diffrn_measurement_method       '0.5 ° ω & φ scans'
_diffrn_radiation_monochromator
'Incoatec Montel two dimensional X ray optics'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       59
_diffrn_reflns_limit_k_min       -58
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            115285
_diffrn_reflns_theta_full        27.16
_diffrn_reflns_theta_max         27.16
_diffrn_reflns_theta_min         2.24
_diffrn_source                   'microfocus X ray tube'
_diffrn_source_type              'Incoatex I\mS High Brilliance'
_exptl_absorpt_coefficient_mu    3.247
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5347
_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_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.108
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6528
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.086
_refine_diff_density_min         -2.668
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1459
_refine_ls_number_reflns         23554
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0071P)²+55.4379P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0821
_reflns_number_gt                17969
_reflns_number_total             23554
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj03710b2.cif
_cod_data_source_block           CC21Anew
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        10657.3(13)
_cod_database_code               7060951
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'
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 . .
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'
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 ?
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 ?
