#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/35/7023526.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_7023526
loop_
_publ_author_name
'Tanase, Tomoaki'
'Hatada, Satoko'
'Mochizuki, Ayaka'
'Nakamae, Kanako'
'Kure, Bunsho'
'Nakajima, Takayuki'
_publ_section_title
;
 Flexible, linear, tetranuclear palladium complexes supported by
 tetraphosphine ligands with electron-withdrawing groups.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15941
_journal_page_last               15952
_journal_paper_doi               10.1039/c3dt51433a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C95.50 H88 Cl5 F28 N3 P10 Pd4 '
_chemical_formula_sum            'C95.5 H88 Cl5 F28 N3 P10 Pd4'
_chemical_formula_weight         2722.32
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                68.113(11)
_cell_angle_beta                 85.828(16)
_cell_angle_gamma                72.612(12)
_cell_formula_units_Z            2
_cell_length_a                   14.172(5)
_cell_length_b                   20.276(6)
_cell_length_c                   23.037(7)
_cell_measurement_reflns_used    14103
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.0
_cell_volume                     5856(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    'Mercury 3.0'
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS97
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.058
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            51802
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_exptl_absorpt_coefficient_mu    0.942
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            darkgreen
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2706.00
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.92
_refine_diff_density_min         -1.98
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     1361
_refine_ls_number_reflns         25065
_refine_ls_R_factor_gt           0.1106
_refine_ls_shift/su_max          0.01
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.3323
_reflns_number_gt                14953
_reflns_number_total             25065
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c3dt51433a.txt
_cod_data_source_block           '_complex4'
_cod_original_formula_sum        'C95.50 H88 Cl5 F28 N3 P10 Pd4 '
_cod_database_code               7023526
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Pd(1) Pd 0.78337(4) 0.08435(3) 0.14904(2) 0.04168(16) Uani 1.00 1 d .
Pd(2) Pd 0.75480(4) 0.19189(3) 0.20148(2) 0.04010(16) Uani 1.00 1 d .
Pd(3) Pd 0.74028(4) 0.29398(3) 0.25614(2) 0.04007(16) Uani 1.00 1 d .
Pd(4) Pd 0.70881(4) 0.39394(3) 0.31393(2) 0.04326(17) Uani 1.00 1 d .
Cl(1) Cl 0.7595(3) 0.1494(2) -0.28803(19) 0.0667(11) Uani 0.50 1 d P
Cl(2) Cl 0.5562(3) 0.2226(3) -0.2636(2) 0.100(2) Uani 0.50 1 d P
Cl(3) Cl 1.2145(2) -0.30503(14) 0.15429(16) 0.0971(9) Uani 1.00 1 d .
Cl(4) Cl 1.0181(2) -0.3177(2) 0.14237(16) 0.1099(10) Uani 1.00 1 d .
Cl(5) Cl 0.1646(10) 0.3499(6) 0.4750(4) 0.151(3) Uani 0.50 1 d P
Cl(6) Cl 0.2962(9) 0.2243(9) 0.5769(6) 0.197(5) Uani 0.50 1 d P
Cl(7) Cl 0.4744(8) 0.0614(5) 0.6468(9) 0.223(7) Uani 0.50 1 d P
Cl(8) Cl 0.5262(13) -0.0270(7) 0.7732(6) 0.214(6) Uani 0.50 1 d P
P(1) P 0.83996(14) -0.00114(9) 0.25055(8) 0.0445(4) Uani 1.00 1 d .
P(2) P 0.72144(14) 0.11542(9) 0.29882(8) 0.0449(4) Uani 1.00 1 d .
P(3) P 0.77313(14) 0.20562(10) 0.35494(8) 0.0460(4) Uani 1.00 1 d .
P(4) P 0.85145(14) 0.31193(10) 0.37383(8) 0.0484(4) Uani 1.00 1 d .
P(5) P 0.87128(13) 0.14931(9) 0.06733(8) 0.0432(4) Uani 1.00 1 d .
P(6) P 0.79666(13) 0.27684(9) 0.11252(8) 0.0413(3) Uani 1.00 1 d .
P(7) P 0.70022(14) 0.39058(9) 0.16103(8) 0.0428(4) Uani 1.00 1 d .
P(8) P 0.58305(14) 0.46702(9) 0.23758(8) 0.0443(4) Uani 1.00 1 d .
P(9) P 0.70010(16) 0.51870(11) -0.10750(9) 0.0528(4) Uani 1.00 1 d .
P(10) P 1.18413(18) 0.09113(12) 0.46850(10) 0.0657(6) Uani 1.00 1 d .
F(1) F 1.0502(4) -0.2673(2) 0.2686(2) 0.0819(15) Uani 1.00 1 d .
F(2) F 0.7038(5) -0.2198(3) 0.2743(3) 0.099(2) Uani 1.00 1 d .
F(3) F 1.1186(4) 0.1036(3) 0.2738(2) 0.0872(17) Uani 1.00 1 d .
F(4) F 1.0980(3) -0.1151(2) 0.4395(2) 0.0697(13) Uani 1.00 1 d .
F(5) F 1.0306(4) 0.2497(4) 0.5840(2) 0.101(2) Uani 1.00 1 d .
F(6) F 0.6827(4) 0.3180(3) 0.5792(2) 0.0824(15) Uani 1.00 1 d .
F(7) F 1.1911(4) 0.3054(4) 0.2694(2) 0.098(2) Uani 1.00 1 d .
F(8) F 1.0035(5) 0.5284(3) 0.2960(4) 0.115(2) Uani 1.00 1 d .
F(9) F 0.6763(3) 0.1273(3) -0.1028(2) 0.0742(13) Uani 1.00 1 d .
F(10) F 1.0220(4) 0.0701(3) -0.1193(2) 0.0838(15) Uani 1.00 1 d .
F(11) F 1.1843(3) 0.2467(2) 0.0112(2) 0.0665(12) Uani 1.00 1 d .
F(12) F 1.2181(3) 0.0126(2) 0.1735(2) 0.0776(14) Uani 1.00 1 d .
F(13) F 0.4346(5) 0.7395(2) 0.0866(2) 0.100(2) Uani 1.00 1 d .
F(14) F 0.7458(5) 0.6782(3) 0.1896(3) 0.102(2) Uani 1.00 1 d .
F(15) F 0.2903(5) 0.5946(3) 0.3466(3) 0.098(2) Uani 1.00 1 d .
F(16) F 0.2994(3) 0.3606(2) 0.3431(2) 0.0642(11) Uani 1.00 1 d .
F(17) F 0.6115(4) 0.5148(3) -0.0605(2) 0.0770(14) Uani 1.00 1 d .
F(18) F 0.7910(4) 0.5227(3) -0.1539(2) 0.0819(15) Uani 1.00 1 d .
F(19) F 0.7403(3) 0.5612(3) -0.0727(2) 0.0733(13) Uani 1.00 1 d .
F(20) F 0.6305(4) 0.5982(2) -0.1547(2) 0.0780(15) Uani 1.00 1 d .
F(21) F 0.7666(3) 0.4395(2) -0.0608(2) 0.0750(14) Uani 1.00 1 d .
F(22) F 0.6585(3) 0.4775(2) -0.1429(2) 0.0702(13) Uani 1.00 1 d .
F(23) F 1.0919(11) 0.1349(10) 0.4945(8) 0.196(6) Uani 0.80 1 d P
F(24) F 1.2099(10) 0.1672(5) 0.4503(4) 0.162(4) Uani 1.00 1 d .
F(25) F 1.1072(8) 0.1207(4) 0.4141(7) 0.172(6) Uani 0.80 1 d P
F(26) F 1.2469(11) 0.0757(12) 0.4161(8) 0.224(10) Uani 0.80 1 d P
F(27) F 1.1677(14) 0.0154(5) 0.4862(4) 0.223(7) Uani 1.00 1 d .
F(28) F 1.2038(17) 0.0654(8) 0.5383(4) 0.207(9) Uani 0.80 1 d P
F(29) F 1.2985(12) 0.0761(14) 0.4889(10) 0.234(8) Uani 0.80 1 d P
N(1) N 0.7144(5) -0.0226(3) 0.0990(3) 0.0559(15) Uani 1.00 1 d .
N(2) N 0.5698(4) 0.2006(3) 0.1234(3) 0.0582(16) Uani 1.00 1 d .
N(3) N 0.6670(5) 0.5090(3) 0.3825(3) 0.0574(16) Uani 1.00 1 d .
C(1) C 0.7393(5) 0.0165(4) 0.1167(3) 0.0520(17) Uani 1.00 1 d .
C(2) C 0.6495(5) 0.1669(3) 0.1417(3) 0.0508(17) Uani 1.00 1 d .
C(3) C 0.6765(5) 0.4673(4) 0.3589(3) 0.0525(18) Uani 1.00 1 d .
C(4) C 0.7418(5) 0.0173(3) 0.3065(3) 0.0503(17) Uani 1.00 1 d .
C(5) C 0.7991(5) 0.1092(3) 0.3624(3) 0.0494(17) Uani 1.00 1 d .
C(6) C 0.8860(5) 0.2129(3) 0.3829(3) 0.0486(16) Uani 1.00 1 d .
C(7) C 0.8082(5) 0.2512(3) 0.0429(3) 0.0444(15) Uani 1.00 1 d .
C(8) C 0.6969(5) 0.3666(3) 0.0920(3) 0.0424(14) Uani 1.00 1 d .
C(9) C 0.5731(5) 0.4425(4) 0.1687(3) 0.0487(16) Uani 1.00 1 d .
C(10) C 0.6764(7) -0.0708(4) 0.0765(4) 0.069(2) Uani 1.00 1 d .
C(11) C 0.5835(7) -0.0835(6) 0.1120(6) 0.089(3) Uani 1.00 1 d .
C(12) C 0.7600(8) -0.1450(4) 0.0914(5) 0.078(2) Uani 1.00 1 d .
C(13) C 0.6580(11) -0.0325(7) 0.0083(6) 0.105(4) Uani 1.00 1 d .
C(14) C 0.4730(6) 0.2313(4) 0.0873(4) 0.062(2) Uani 1.00 1 d .
C(15) C 0.3881(6) 0.2392(6) 0.1306(5) 0.074(2) Uani 1.00 1 d .
C(16) C 0.4713(7) 0.1756(5) 0.0559(4) 0.069(2) Uani 1.00 1 d .
C(17) C 0.4754(6) 0.3084(4) 0.0360(4) 0.069(2) Uani 1.00 1 d .
C(18) C 0.6524(9) 0.5648(6) 0.4144(5) 0.086(3) Uani 1.00 1 d .
C(19) C 0.7121(13) 0.6158(9) 0.3784(9) 0.145(6) Uani 1.00 1 d .
C(20) C 0.5497(9) 0.5963(8) 0.4170(6) 0.121(5) Uani 1.00 1 d .
C(21) C 0.7031(9) 0.5173(7) 0.4805(5) 0.103(3) Uani 1.00 1 d .
C(22) C 0.8567(6) -0.0999(3) 0.2639(3) 0.0542(18) Uani 1.00 1 d .
C(23) C 0.9503(6) -0.1483(4) 0.2637(3) 0.0556(18) Uani 1.00 1 d .
C(24) C 0.9572(7) -0.2202(4) 0.2683(3) 0.061(2) Uani 1.00 1 d .
C(25) C 0.8759(8) -0.2462(4) 0.2714(4) 0.074(2) Uani 1.00 1 d .
C(26) C 0.7860(7) -0.1965(4) 0.2716(4) 0.067(2) Uani 1.00 1 d .
C(27) C 0.7707(6) -0.1238(4) 0.2677(4) 0.064(2) Uani 1.00 1 d .
C(28) C 0.9503(5) -0.0071(3) 0.2926(3) 0.0491(16) Uani 1.00 1 d .
C(29) C 0.9959(5) 0.0496(4) 0.2664(3) 0.0541(18) Uani 1.00 1 d .
C(30) C 1.0752(6) 0.0488(4) 0.2995(3) 0.063(2) Uani 1.00 1 d .
C(31) C 1.1085(7) -0.0041(4) 0.3582(4) 0.070(2) Uani 1.00 1 d .
C(32) C 1.0636(6) -0.0606(4) 0.3822(3) 0.062(2) Uani 1.00 1 d .
C(33) C 0.9846(5) -0.0635(4) 0.3515(3) 0.0501(16) Uani 1.00 1 d .
C(34) C 0.5959(5) 0.1428(4) 0.3250(3) 0.0529(17) Uani 1.00 1 d .
C(35) C 0.5234(6) 0.2035(4) 0.2841(4) 0.0589(19) Uani 1.00 1 d .
C(36) C 0.4255(6) 0.2254(5) 0.3006(5) 0.072(2) Uani 1.00 1 d .
C(37) C 0.4001(6) 0.1867(5) 0.3606(5) 0.081(3) Uani 1.00 1 d .
C(38) C 0.4715(7) 0.1268(5) 0.4029(5) 0.079(2) Uani 1.00 1 d .
C(39) C 0.5678(6) 0.1038(4) 0.3851(4) 0.068(2) Uani 1.00 1 d .
C(40) C 0.6843(5) 0.2149(3) 0.4165(3) 0.0450(15) Uani 1.00 1 d .
C(41) C 0.5933(5) 0.2712(3) 0.4023(3) 0.0495(16) Uani 1.00 1 d .
C(42) C 0.5289(5) 0.2797(4) 0.4494(3) 0.0585(19) Uani 1.00 1 d .
C(43) C 0.5574(7) 0.2317(5) 0.5114(3) 0.071(2) Uani 1.00 1 d .
C(44) C 0.6449(6) 0.1750(5) 0.5257(4) 0.066(2) Uani 1.00 1 d .
C(45) C 0.7080(6) 0.1650(4) 0.4788(3) 0.059(2) Uani 1.00 1 d .
C(46) C 0.8546(6) 0.3057(4) 0.4556(3) 0.0580(19) Uani 1.00 1 d .
C(47) C 0.7660(6) 0.3153(4) 0.4869(3) 0.0557(18) Uani 1.00 1 d .
C(48) C 0.7711(8) 0.3052(5) 0.5503(4) 0.071(2) Uani 1.00 1 d .
C(49) C 0.8582(8) 0.2843(5) 0.5834(3) 0.072(2) Uani 1.00 1 d .
C(50) C 0.9431(8) 0.2734(5) 0.5517(3) 0.077(2) Uani 1.00 1 d .
C(51) C 0.9452(6) 0.2807(4) 0.4886(3) 0.061(2) Uani 1.00 1 d .
C(52) C 0.9568(5) 0.3479(4) 0.3421(3) 0.0536(18) Uani 1.00 1 d .
C(53) C 0.9431(6) 0.4226(5) 0.3326(4) 0.071(2) Uani 1.00 1 d .
C(54) C 1.0179(7) 0.4538(5) 0.3040(4) 0.077(2) Uani 1.00 1 d .
C(55) C 1.0968(8) 0.4194(6) 0.2809(4) 0.078(2) Uani 1.00 1 d .
C(56) C 1.1098(6) 0.3472(6) 0.2884(4) 0.073(2) Uani 1.00 1 d .
C(57) C 1.0407(6) 0.3076(5) 0.3213(3) 0.065(2) Uani 1.00 1 d .
C(58) C 0.8669(5) 0.1330(3) -0.0068(3) 0.0481(16) Uani 1.00 1 d .
C(59) C 0.9511(6) 0.1083(4) -0.0362(3) 0.0543(17) Uani 1.00 1 d .
C(60) C 0.9390(6) 0.0936(4) -0.0894(3) 0.061(2) Uani 1.00 1 d .
C(61) C 0.8503(7) 0.1006(4) -0.1133(4) 0.066(2) Uani 1.00 1 d .
C(62) C 0.7657(6) 0.1213(4) -0.0807(4) 0.061(2) Uani 1.00 1 d .
C(63) C 0.7742(6) 0.1381(4) -0.0278(3) 0.0528(17) Uani 1.00 1 d .
C(64) C 1.0030(5) 0.1441(3) 0.0735(3) 0.0466(15) Uani 1.00 1 d .
C(65) C 1.0627(5) 0.0807(4) 0.1192(3) 0.0513(16) Uani 1.00 1 d .
C(66) C 1.1614(6) 0.0764(4) 0.1268(3) 0.0573(19) Uani 1.00 1 d .
C(67) C 1.2051(6) 0.1311(4) 0.0926(4) 0.062(2) Uani 1.00 1 d .
C(68) C 1.1424(5) 0.1932(4) 0.0470(3) 0.0528(17) Uani 1.00 1 d .
C(69) C 1.0452(5) 0.1997(4) 0.0348(3) 0.0547(18) Uani 1.00 1 d .
C(70) C 0.9102(5) 0.3028(3) 0.1140(3) 0.0440(14) Uani 1.00 1 d .
C(71) C 0.9767(5) 0.2618(4) 0.1666(3) 0.0512(16) Uani 1.00 1 d .
C(72) C 1.0633(6) 0.2798(4) 0.1683(4) 0.0579(18) Uani 1.00 1 d .
C(73) C 1.0846(6) 0.3398(4) 0.1176(4) 0.0582(19) Uani 1.00 1 d .
C(74) C 1.0184(5) 0.3796(4) 0.0665(3) 0.0546(18) Uani 1.00 1 d .
C(75) C 0.9320(5) 0.3610(3) 0.0643(3) 0.0465(15) Uani 1.00 1 d .
C(76) C 0.7673(5) 0.4603(3) 0.1353(3) 0.0437(14) Uani 1.00 1 d .
C(77) C 0.8512(5) 0.4514(4) 0.1693(3) 0.0496(16) Uani 1.00 1 d .
C(78) C 0.9022(6) 0.5053(4) 0.1482(3) 0.0573(18) Uani 1.00 1 d .
C(79) C 0.8688(6) 0.5669(4) 0.0939(3) 0.0542(18) Uani 1.00 1 d .
C(80) C 0.7896(5) 0.5750(3) 0.0592(3) 0.0523(17) Uani 1.00 1 d .
C(81) C 0.7383(5) 0.5229(3) 0.0801(3) 0.0505(16) Uani 1.00 1 d .
C(82) C 0.5846(5) 0.5643(3) 0.1997(3) 0.0518(17) Uani 1.00 1 d .
C(83) C 0.6656(6) 0.5846(4) 0.2096(3) 0.0573(19) Uani 1.00 1 d .
C(84) C 0.6658(8) 0.6583(5) 0.1792(4) 0.078(2) Uani 1.00 1 d .
C(85) C 0.5888(8) 0.7120(4) 0.1364(4) 0.079(2) Uani 1.00 1 d .
C(86) C 0.5123(7) 0.6884(4) 0.1269(4) 0.069(2) Uani 1.00 1 d .
C(87) C 0.5076(6) 0.6163(4) 0.1571(3) 0.060(2) Uani 1.00 1 d .
C(88) C 0.4622(5) 0.4763(3) 0.2747(3) 0.0484(16) Uani 1.00 1 d .
C(89) C 0.4187(6) 0.5350(4) 0.2938(3) 0.0578(19) Uani 1.00 1 d .
C(90) C 0.3330(6) 0.5345(4) 0.3279(4) 0.064(2) Uani 1.00 1 d .
C(91) C 0.2907(6) 0.4787(5) 0.3455(4) 0.061(2) Uani 1.00 1 d .
C(92) C 0.3371(5) 0.4198(4) 0.3248(3) 0.0553(18) Uani 1.00 1 d .
C(93) C 0.4217(5) 0.4179(4) 0.2891(3) 0.0515(16) Uani 1.00 1 d .
C(94) C 0.6760(14) 0.2254(11) -0.2658(8) 0.085(6) Uani 0.50 1 d P
C(95) C 1.1371(7) -0.3630(5) 0.1818(4) 0.072(2) Uani 1.00 1 d .
C(96) C 0.240(2) 0.286(3) 0.4982(14) 0.18(2) Uani 0.50 1 d P
C(97) C 0.568(4) -0.0078(18) 0.707(2) 0.22(2) Uani 0.50 1 d P
H(1) H 0.6799 0.0105 0.2956 0.060 Uiso 1.00 1 c R
H(2) H 0.7639 -0.0171 0.3499 0.060 Uiso 1.00 1 c R
H(3) H 0.7804 0.0787 0.4038 0.059 Uiso 1.00 1 c R
H(4) H 0.8700 0.0874 0.3570 0.059 Uiso 1.00 1 c R
H(5) H 0.9426 0.2007 0.3570 0.058 Uiso 1.00 1 c R
H(6) H 0.9031 0.1796 0.4271 0.058 Uiso 1.00 1 c R
H(7) H 0.8473 0.2794 0.0115 0.053 Uiso 1.00 1 c R
H(8) H 0.7418 0.2635 0.0238 0.053 Uiso 1.00 1 c R
H(9) H 0.7113 0.4048 0.0537 0.051 Uiso 1.00 1 c R
H(10) H 0.6319 0.3606 0.0861 0.051 Uiso 1.00 1 c R
H(11) H 0.5280 0.4114 0.1762 0.058 Uiso 1.00 1 c R
H(12) H 0.5489 0.4876 0.1307 0.058 Uiso 1.00 1 c R
H(13) H 0.6026 -0.1281 0.1501 0.107 Uiso 1.00 1 c R
H(14) H 0.5390 -0.0900 0.0853 0.107 Uiso 1.00 1 c R
H(15) H 0.5495 -0.0404 0.1232 0.107 Uiso 1.00 1 c R
H(16) H 0.8032 -0.1417 0.0558 0.094 Uiso 1.00 1 c R
H(17) H 0.7309 -0.1855 0.0989 0.094 Uiso 1.00 1 c R
H(18) H 0.7987 -0.1548 0.1288 0.094 Uiso 1.00 1 c R
H(19) H 0.5900 0.0006 -0.0007 0.126 Uiso 1.00 1 c R
H(20) H 0.6674 -0.0693 -0.0113 0.126 Uiso 1.00 1 c R
H(21) H 0.7044 -0.0032 -0.0087 0.126 Uiso 1.00 1 c R
H(22) H 0.3688 0.1933 0.1468 0.089 Uiso 1.00 1 c R
H(23) H 0.3316 0.2808 0.1074 0.089 Uiso 1.00 1 c R
H(24) H 0.4090 0.2487 0.1656 0.089 Uiso 1.00 1 c R
H(25) H 0.5000 0.1901 0.0147 0.083 Uiso 1.00 1 c R
H(26) H 0.4029 0.1763 0.0510 0.083 Uiso 1.00 1 c R
H(27) H 0.5101 0.1254 0.0822 0.083 Uiso 1.00 1 c R
H(28) H 0.4481 0.3478 0.0528 0.083 Uiso 1.00 1 c R
H(29) H 0.4356 0.3189 -0.0012 0.083 Uiso 1.00 1 c R
H(30) H 0.5438 0.3065 0.0246 0.083 Uiso 1.00 1 c R
H(31) H 0.7793 0.5963 0.3973 0.174 Uiso 1.00 1 c R
H(32) H 0.6810 0.6654 0.3796 0.174 Uiso 1.00 1 c R
H(33) H 0.7149 0.6190 0.3348 0.174 Uiso 1.00 1 c R
H(34) H 0.5253 0.6391 0.3782 0.145 Uiso 1.00 1 c R
H(35) H 0.5369 0.6125 0.4527 0.145 Uiso 1.00 1 c R
H(36) H 0.5156 0.5591 0.4219 0.145 Uiso 1.00 1 c R
H(37) H 0.6546 0.4987 0.5094 0.124 Uiso 1.00 1 c R
H(38) H 0.7290 0.5481 0.4955 0.124 Uiso 1.00 1 c R
H(39) H 0.7576 0.4752 0.4782 0.124 Uiso 1.00 1 c R
H(40) H 1.0080 -0.1327 0.2604 0.067 Uiso 1.00 1 c R
H(41) H 0.8823 -0.2950 0.2733 0.088 Uiso 1.00 1 c R
H(42) H 0.7061 -0.0917 0.2676 0.077 Uiso 1.00 1 c R
H(43) H 0.9731 0.0878 0.2268 0.065 Uiso 1.00 1 c R
H(44) H 1.1597 -0.0019 0.3812 0.084 Uiso 1.00 1 c R
H(45) H 0.9547 -0.1023 0.3697 0.060 Uiso 1.00 1 c R
H(46) H 0.5418 0.2306 0.2438 0.071 Uiso 1.00 1 c R
H(47) H 0.3774 0.2657 0.2717 0.087 Uiso 1.00 1 c R
H(48) H 0.3340 0.2009 0.3730 0.098 Uiso 1.00 1 c R
H(49) H 0.4537 0.1017 0.4440 0.094 Uiso 1.00 1 c R
H(50) H 0.6148 0.0619 0.4134 0.081 Uiso 1.00 1 c R
H(51) H 0.5755 0.3037 0.3601 0.059 Uiso 1.00 1 c R
H(52) H 0.4669 0.3173 0.4396 0.070 Uiso 1.00 1 c R
H(53) H 0.5157 0.2385 0.5441 0.085 Uiso 1.00 1 c R
H(54) H 0.6622 0.1424 0.5679 0.079 Uiso 1.00 1 c R
H(55) H 0.7670 0.1245 0.4886 0.070 Uiso 1.00 1 c R
H(56) H 0.7042 0.3283 0.4658 0.067 Uiso 1.00 1 c R
H(57) H 0.8596 0.2778 0.6264 0.086 Uiso 1.00 1 c R
H(58) H 1.0061 0.2689 0.4691 0.073 Uiso 1.00 1 c R
H(59) H 0.8848 0.4510 0.3452 0.085 Uiso 1.00 1 c R
H(60) H 1.1435 0.4444 0.2595 0.093 Uiso 1.00 1 c R
H(61) H 1.0519 0.2565 0.3284 0.077 Uiso 1.00 1 c R
H(62) H 1.0151 0.1016 -0.0207 0.065 Uiso 1.00 1 c R
H(63) H 0.8455 0.0919 -0.1506 0.079 Uiso 1.00 1 c R
H(64) H 0.7168 0.1530 -0.0063 0.063 Uiso 1.00 1 c R
H(65) H 1.0368 0.0416 0.1446 0.062 Uiso 1.00 1 c R
H(66) H 1.2724 0.1267 0.0996 0.074 Uiso 1.00 1 c R
H(67) H 1.0074 0.2409 0.0010 0.066 Uiso 1.00 1 c R
H(68) H 0.9623 0.2223 0.2005 0.061 Uiso 1.00 1 c R
H(69) H 1.1087 0.2520 0.2033 0.070 Uiso 1.00 1 c R
H(70) H 1.1437 0.3522 0.1190 0.070 Uiso 1.00 1 c R
H(71) H 1.0319 0.4199 0.0329 0.066 Uiso 1.00 1 c R
H(72) H 0.8875 0.3881 0.0287 0.056 Uiso 1.00 1 c R
H(73) H 0.8736 0.4090 0.2066 0.060 Uiso 1.00 1 c R
H(74) H 0.9593 0.4994 0.1710 0.069 Uiso 1.00 1 c R
H(75) H 0.9017 0.6043 0.0808 0.065 Uiso 1.00 1 c R
H(76) H 0.7698 0.6161 0.0208 0.063 Uiso 1.00 1 c R
H(77) H 0.6816 0.5298 0.0564 0.061 Uiso 1.00 1 c R
H(78) H 0.7198 0.5489 0.2366 0.069 Uiso 1.00 1 c R
H(79) H 0.5900 0.7619 0.1154 0.095 Uiso 1.00 1 c R
H(80) H 0.4530 0.6023 0.1491 0.072 Uiso 1.00 1 c R
H(81) H 0.4463 0.5750 0.2840 0.069 Uiso 1.00 1 c R
H(82) H 0.2338 0.4791 0.3700 0.073 Uiso 1.00 1 c R
H(83) H 0.4504 0.3779 0.2752 0.062 Uiso 1.00 1 c R
H(84) H 0.6978 0.2205 -0.2241 0.102 Uiso 0.50 1 c R
H(85) H 0.6799 0.2740 -0.2965 0.102 Uiso 0.50 1 c R
H(86) H 1.1299 -0.3754 0.2274 0.086 Uiso 1.00 1 c R
H(87) H 1.1674 -0.4099 0.1746 0.086 Uiso 1.00 1 c R
H(88) H 0.2967 0.2985 0.4738 0.216 Uiso 0.50 1 c R
H(89) H 0.2222 0.2520 0.4822 0.216 Uiso 0.50 1 c R
H(90) H 0.5936 -0.0536 0.6979 0.260 Uiso 0.50 1 c R
H(91) H 0.6246 0.0120 0.7067 0.260 Uiso 0.50 1 c R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Cl Cl 0.148 0.159
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.017 0.010
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.102 0.094
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pd Pd -0.999 1.007
;
International Tables for Crystallography
(1992, 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
_geom_angle_publ_flag
Pd(2) Pd(1) P(1) 84.97(5) yes
Pd(2) Pd(1) P(5) 90.22(5) yes
Pd(2) Pd(1) C(1) 154.7(2) yes
Pd(2) Pd(1) C(2) 56.3(2) yes
P(1) Pd(1) P(5) 129.51(6) yes
P(1) Pd(1) C(1) 98.73(18) yes
P(1) Pd(1) C(2) 116.6(2) yes
P(5) Pd(1) C(1) 105.9(2) yes
P(5) Pd(1) C(2) 101.4(2) yes
C(1) Pd(1) C(2) 100.7(3) yes
Pd(1) Pd(2) Pd(3) 175.99(2) yes
Pd(1) Pd(2) P(2) 93.70(5) yes
Pd(1) Pd(2) P(6) 93.94(5) yes
Pd(1) Pd(2) C(2) 46.97(17) yes
Pd(3) Pd(2) P(2) 86.03(5) yes
Pd(3) Pd(2) P(6) 86.06(5) yes
Pd(3) Pd(2) C(2) 137.04(17) yes
P(2) Pd(2) P(6) 171.33(8) yes
P(2) Pd(2) C(2) 96.89(18) yes
P(6) Pd(2) C(2) 91.32(17) yes
Pd(2) Pd(3) Pd(4) 174.64(2) yes
Pd(2) Pd(3) P(3) 93.50(6) yes
Pd(2) Pd(3) P(7) 91.36(5) yes
Pd(4) Pd(3) P(3) 85.28(5) yes
Pd(4) Pd(3) P(7) 89.69(5) yes
P(3) Pd(3) P(7) 174.72(7) yes
Pd(3) Pd(4) P(4) 84.41(5) yes
Pd(3) Pd(4) P(8) 85.22(5) yes
Pd(3) Pd(4) C(3) 176.2(2) yes
P(4) Pd(4) P(8) 167.78(7) yes
P(4) Pd(4) C(3) 97.4(2) yes
P(8) Pd(4) C(3) 93.35(19) yes
Pd(1) P(1) C(4) 108.4(2) yes
Pd(1) P(1) C(22) 115.8(2) yes
Pd(1) P(1) C(28) 124.8(2) yes
C(4) P(1) C(22) 102.5(3) yes
C(4) P(1) C(28) 100.3(3) yes
C(22) P(1) C(28) 102.1(3) yes
Pd(2) P(2) C(4) 114.2(2) yes
Pd(2) P(2) C(5) 112.8(2) yes
Pd(2) P(2) C(34) 116.5(2) yes
C(4) P(2) C(5) 105.0(3) yes
C(4) P(2) C(34) 104.0(3) yes
C(5) P(2) C(34) 103.1(3) yes
Pd(3) P(3) C(5) 117.0(2) yes
Pd(3) P(3) C(6) 105.1(2) yes
Pd(3) P(3) C(40) 119.08(18) yes
C(5) P(3) C(6) 106.2(3) yes
C(5) P(3) C(40) 104.2(3) yes
C(6) P(3) C(40) 103.9(3) yes
Pd(4) P(4) C(6) 118.7(2) yes
Pd(4) P(4) C(46) 115.5(2) yes
Pd(4) P(4) C(52) 108.5(2) yes
C(6) P(4) C(46) 102.4(3) yes
C(6) P(4) C(52) 108.4(3) yes
C(46) P(4) C(52) 101.9(4) yes
Pd(1) P(5) C(7) 108.8(2) yes
Pd(1) P(5) C(58) 114.0(2) yes
Pd(1) P(5) C(64) 125.0(2) yes
C(7) P(5) C(58) 102.5(3) yes
C(7) P(5) C(64) 102.4(3) yes
C(58) P(5) C(64) 101.5(3) yes
Pd(2) P(6) C(7) 114.4(2) yes
Pd(2) P(6) C(8) 108.4(2) yes
Pd(2) P(6) C(70) 119.5(2) yes
C(7) P(6) C(8) 106.1(3) yes
C(7) P(6) C(70) 103.5(3) yes
C(8) P(6) C(70) 103.6(3) yes
Pd(3) P(7) C(8) 117.14(19) yes
Pd(3) P(7) C(9) 104.0(2) yes
Pd(3) P(7) C(76) 120.4(2) yes
C(8) P(7) C(9) 105.7(3) yes
C(8) P(7) C(76) 103.5(3) yes
C(9) P(7) C(76) 104.5(3) yes
Pd(4) P(8) C(9) 120.4(2) yes
Pd(4) P(8) C(82) 113.6(2) yes
Pd(4) P(8) C(88) 109.4(2) yes
C(9) P(8) C(82) 101.5(3) yes
C(9) P(8) C(88) 107.7(3) yes
C(82) P(8) C(88) 102.6(3) yes
F(17) P(9) F(18) 178.8(4) yes
F(17) P(9) F(19) 89.0(3) yes
F(17) P(9) F(20) 88.7(2) yes
F(17) P(9) F(21) 90.3(2) yes
F(17) P(9) F(22) 90.7(3) yes
F(18) P(9) F(19) 89.9(3) yes
F(18) P(9) F(20) 91.8(2) yes
F(18) P(9) F(21) 89.2(2) yes
F(18) P(9) F(22) 90.3(3) yes
F(19) P(9) F(20) 89.9(3) yes
F(19) P(9) F(21) 91.1(3) yes
F(19) P(9) F(22) 179.0(2) yes
F(20) P(9) F(21) 178.6(3) yes
F(20) P(9) F(22) 89.2(3) yes
F(21) P(9) F(22) 89.8(3) yes
F(23) P(10) F(24) 80.8(8) yes
F(23) P(10) F(25) 78.6(8) yes
F(23) P(10) F(26) 153.3(8) yes
F(23) P(10) F(27) 103.0(9) yes
F(23) P(10) F(28) 73.1(9) yes
F(23) P(10) F(29) 124.6(13) yes
F(24) P(10) F(25) 94.7(5) yes
F(24) P(10) F(26) 89.6(10) yes
F(24) P(10) F(27) 175.8(8) yes
F(24) P(10) F(28) 96.3(9) yes
F(24) P(10) F(29) 69.2(10) yes
F(25) P(10) F(26) 77.4(8) yes
F(25) P(10) F(27) 88.1(7) yes
F(25) P(10) F(28) 147.4(10) yes
F(25) P(10) F(29) 146.5(9) yes
F(26) P(10) F(27) 87.9(10) yes
F(26) P(10) F(28) 133.1(9) yes
F(26) P(10) F(29) 73.4(11) yes
F(27) P(10) F(28) 83.0(8) yes
F(27) P(10) F(29) 106.8(12) yes
F(28) P(10) F(29) 65.7(12) yes
P(10) F(28) F(29) 60.4(9) yes
P(10) F(29) F(28) 53.9(8) yes
C(1) N(1) C(10) 176.8(7) yes
C(2) N(2) C(14) 162.8(9) yes
C(3) N(3) C(18) 179.1(9) yes
Pd(1) C(1) N(1) 179.3(5) yes
Pd(1) C(2) Pd(2) 76.8(2) yes
Pd(1) C(2) N(2) 155.1(8) yes
Pd(2) C(2) N(2) 127.9(7) yes
Pd(4) C(3) N(3) 173.7(7) yes
P(1) C(4) P(2) 106.3(3) yes
P(2) C(5) P(3) 103.4(2) yes
P(3) C(6) P(4) 102.6(3) yes
P(5) C(7) P(6) 108.8(3) yes
P(6) C(8) P(7) 102.1(3) yes
P(7) C(9) P(8) 103.2(3) yes
N(1) C(10) C(11) 108.5(9) yes
N(1) C(10) C(12) 106.5(8) yes
N(1) C(10) C(13) 106.8(9) yes
C(11) C(10) C(12) 110.9(7) yes
C(11) C(10) C(13) 113.6(10) yes
C(12) C(10) C(13) 110.1(9) yes
N(2) C(14) C(15) 110.3(8) yes
N(2) C(14) C(16) 106.2(6) yes
N(2) C(14) C(17) 105.5(7) yes
C(15) C(14) C(16) 111.7(8) yes
C(15) C(14) C(17) 112.3(7) yes
C(16) C(14) C(17) 110.5(8) yes
N(3) C(18) C(19) 105.2(11) yes
N(3) C(18) C(20) 107.8(12) yes
N(3) C(18) C(21) 104.2(8) yes
C(19) C(18) C(20) 117.9(10) yes
C(19) C(18) C(21) 108.5(13) yes
C(20) C(18) C(21) 112.3(10) yes
P(1) C(22) C(23) 121.2(7) yes
P(1) C(22) C(27) 118.4(5) yes
C(23) C(22) C(27) 120.1(8) yes
C(22) C(23) C(24) 118.5(9) yes
F(1) C(24) C(23) 117.5(8) yes
F(1) C(24) C(25) 118.6(7) yes
C(23) C(24) C(25) 123.9(7) yes
C(24) C(25) C(26) 115.1(9) yes
F(2) C(26) C(25) 117.0(9) yes
F(2) C(26) C(27) 117.2(7) yes
C(25) C(26) C(27) 125.7(10) yes
C(22) C(27) C(26) 116.6(7) yes
P(1) C(28) C(29) 118.0(4) yes
P(1) C(28) C(33) 121.7(6) yes
C(29) C(28) C(33) 120.1(7) yes
C(28) C(29) C(30) 118.8(6) yes
F(3) C(30) C(29) 118.4(6) yes
F(3) C(30) C(31) 118.9(9) yes
C(29) C(30) C(31) 122.6(9) yes
C(30) C(31) C(32) 117.1(9) yes
F(4) C(32) C(31) 117.9(8) yes
F(4) C(32) C(33) 118.9(7) yes
C(31) C(32) C(33) 123.2(6) yes
C(28) C(33) C(32) 118.1(7) yes
P(2) C(34) C(35) 119.8(5) yes
P(2) C(34) C(39) 122.1(5) yes
C(35) C(34) C(39) 118.1(7) yes
C(34) C(35) C(36) 122.4(7) yes
C(35) C(36) C(37) 118.3(7) yes
C(36) C(37) C(38) 120.5(8) yes
C(37) C(38) C(39) 120.6(9) yes
C(34) C(39) C(38) 120.0(6) yes
P(3) C(40) C(41) 121.2(4) yes
P(3) C(40) C(45) 119.7(5) yes
C(41) C(40) C(45) 119.1(6) yes
C(40) C(41) C(42) 120.8(5) yes
C(41) C(42) C(43) 118.6(6) yes
C(42) C(43) C(44) 121.2(8) yes
C(43) C(44) C(45) 120.4(7) yes
C(40) C(45) C(44) 119.8(6) yes
P(4) C(46) C(47) 119.3(6) yes
P(4) C(46) C(51) 120.0(6) yes
C(47) C(46) C(51) 120.0(7) yes
C(46) C(47) C(48) 118.2(8) yes
F(6) C(48) C(47) 116.9(8) yes
F(6) C(48) C(49) 119.9(8) yes
C(47) C(48) C(49) 123.2(9) yes
C(48) C(49) C(50) 116.9(8) yes
F(5) C(50) C(49) 118.1(8) yes
F(5) C(50) C(51) 118.0(8) yes
C(49) C(50) C(51) 123.8(9) yes
C(46) C(51) C(50) 117.6(8) yes
P(4) C(52) C(53) 115.8(5) yes
P(4) C(52) C(57) 123.1(7) yes
C(53) C(52) C(57) 120.6(8) yes
C(52) C(53) C(54) 117.7(8) yes
F(8) C(54) C(53) 116.8(8) yes
F(8) C(54) C(55) 118.9(10) yes
C(53) C(54) C(55) 124.2(11) yes
C(54) C(55) C(56) 118.5(10) yes
F(7) C(56) C(55) 123.3(9) yes
F(7) C(56) C(57) 114.6(10) yes
C(55) C(56) C(57) 122.0(9) yes
C(52) C(57) C(56) 116.7(9) yes
P(5) C(58) C(59) 122.8(6) yes
P(5) C(58) C(63) 116.5(5) yes
C(59) C(58) C(63) 120.3(8) yes
C(58) C(59) C(60) 117.7(8) yes
F(10) C(60) C(59) 118.2(8) yes
F(10) C(60) C(61) 117.6(8) yes
C(59) C(60) C(61) 124.3(8) yes
C(60) C(61) C(62) 117.3(9) yes
F(9) C(62) C(61) 118.6(9) yes
F(9) C(62) C(63) 121.1(7) yes
C(61) C(62) C(63) 120.3(9) yes
C(58) C(63) C(62) 119.9(7) yes
P(5) C(64) C(65) 116.8(5) yes
P(5) C(64) C(69) 124.0(4) yes
C(65) C(64) C(69) 119.2(7) yes
C(64) C(65) C(66) 118.3(7) yes
F(12) C(66) C(65) 116.4(6) yes
F(12) C(66) C(67) 118.7(7) yes
C(65) C(66) C(67) 124.9(6) yes
C(66) C(67) C(68) 114.7(7) yes
F(11) C(68) C(67) 116.0(7) yes
F(11) C(68) C(69) 120.3(5) yes
C(67) C(68) C(69) 123.6(7) yes
C(64) C(69) C(68) 119.1(6) yes
P(6) C(70) C(71) 118.4(5) yes
P(6) C(70) C(75) 121.7(5) yes
C(71) C(70) C(75) 119.9(7) yes
C(70) C(71) C(72) 119.4(6) yes
C(71) C(72) C(73) 120.4(7) yes
C(72) C(73) C(74) 119.4(8) yes
C(73) C(74) C(75) 120.3(6) yes
C(70) C(75) C(74) 120.5(6) yes
P(7) C(76) C(77) 120.9(4) yes
P(7) C(76) C(81) 121.1(6) yes
C(77) C(76) C(81) 118.0(7) yes
C(76) C(77) C(78) 119.8(5) yes
C(77) C(78) C(79) 119.6(8) yes
C(78) C(79) C(80) 121.2(8) yes
C(79) C(80) C(81) 119.4(6) yes
C(76) C(81) C(80) 121.9(7) yes
P(8) C(82) C(83) 120.0(4) yes
P(8) C(82) C(87) 119.7(7) yes
C(83) C(82) C(87) 120.2(7) yes
C(82) C(83) C(84) 118.8(7) yes
F(14) C(84) C(83) 118.5(8) yes
F(14) C(84) C(85) 119.3(9) yes
C(83) C(84) C(85) 122.2(11) yes
C(84) C(85) C(86) 116.6(8) yes
F(13) C(86) C(85) 118.4(7) yes
F(13) C(86) C(87) 118.2(9) yes
C(85) C(86) C(87) 123.4(7) yes
C(82) C(87) C(86) 118.8(9) yes
P(8) C(88) C(89) 121.5(6) yes
P(8) C(88) C(93) 117.5(5) yes
C(89) C(88) C(93) 120.7(7) yes
C(88) C(89) C(90) 118.7(8) yes
F(15) C(90) C(89) 117.5(8) yes
F(15) C(90) C(91) 118.2(8) yes
C(89) C(90) C(91) 124.3(9) yes
C(90) C(91) C(92) 115.4(7) yes
F(16) C(92) C(91) 117.8(7) yes
F(16) C(92) C(93) 119.0(7) yes
C(91) C(92) C(93) 123.2(8) yes
C(88) C(93) C(92) 117.8(8) yes
Cl(1) C(94) Cl(2) 111.0(14) yes
Cl(3) C(95) Cl(4) 110.4(4) yes
Cl(5) C(96) Cl(6) 135(3) yes
Cl(7) C(97) Cl(8) 112(3) yes
P(1) C(4) H(1) 110.5 no
P(1) C(4) H(2) 110.5 no
P(2) C(4) H(1) 110.5 no
P(2) C(4) H(2) 110.5 no
H(1) C(4) H(2) 108.7 no
P(2) C(5) H(3) 111.1 no
P(2) C(5) H(4) 111.1 no
P(3) C(5) H(3) 111.1 no
P(3) C(5) H(4) 111.1 no
H(3) C(5) H(4) 109.1 no
P(3) C(6) H(5) 111.3 no
P(3) C(6) H(6) 111.2 no
P(4) C(6) H(5) 111.2 no
P(4) C(6) H(6) 111.2 no
H(5) C(6) H(6) 109.2 no
P(5) C(7) H(7) 109.9 no
P(5) C(7) H(8) 109.9 no
P(6) C(7) H(7) 109.9 no
P(6) C(7) H(8) 109.9 no
H(7) C(7) H(8) 108.3 no
P(6) C(8) H(9) 111.3 no
P(6) C(8) H(10) 111.3 no
P(7) C(8) H(9) 111.3 no
P(7) C(8) H(10) 111.3 no
H(9) C(8) H(10) 109.2 no
P(7) C(9) H(11) 111.1 no
P(7) C(9) H(12) 111.1 no
P(8) C(9) H(11) 111.1 no
P(8) C(9) H(12) 111.1 no
H(11) C(9) H(12) 109.1 no
C(10) C(11) H(13) 109.5 no
C(10) C(11) H(14) 109.5 no
C(10) C(11) H(15) 109.5 no
H(13) C(11) H(14) 109.5 no
H(13) C(11) H(15) 109.5 no
H(14) C(11) H(15) 109.5 no
C(10) C(12) H(16) 109.5 no
C(10) C(12) H(17) 109.5 no
C(10) C(12) H(18) 109.5 no
H(16) C(12) H(17) 109.5 no
H(16) C(12) H(18) 109.5 no
H(17) C(12) H(18) 109.5 no
C(10) C(13) H(19) 109.5 no
C(10) C(13) H(20) 109.5 no
C(10) C(13) H(21) 109.5 no
H(19) C(13) H(20) 109.5 no
H(19) C(13) H(21) 109.5 no
H(20) C(13) H(21) 109.5 no
C(14) C(15) H(22) 109.5 no
C(14) C(15) H(23) 109.5 no
C(14) C(15) H(24) 109.5 no
H(22) C(15) H(23) 109.5 no
H(22) C(15) H(24) 109.5 no
H(23) C(15) H(24) 109.5 no
C(14) C(16) H(25) 109.5 no
C(14) C(16) H(26) 109.5 no
C(14) C(16) H(27) 109.5 no
H(25) C(16) H(26) 109.5 no
H(25) C(16) H(27) 109.5 no
H(26) C(16) H(27) 109.5 no
C(14) C(17) H(28) 109.5 no
C(14) C(17) H(29) 109.5 no
C(14) C(17) H(30) 109.5 no
H(28) C(17) H(29) 109.5 no
H(28) C(17) H(30) 109.5 no
H(29) C(17) H(30) 109.5 no
C(18) C(19) H(31) 109.5 no
C(18) C(19) H(32) 109.5 no
C(18) C(19) H(33) 109.5 no
H(31) C(19) H(32) 109.5 no
H(31) C(19) H(33) 109.5 no
H(32) C(19) H(33) 109.5 no
C(18) C(20) H(34) 109.5 no
C(18) C(20) H(35) 109.5 no
C(18) C(20) H(36) 109.5 no
H(34) C(20) H(35) 109.5 no
H(34) C(20) H(36) 109.5 no
H(35) C(20) H(36) 109.5 no
C(18) C(21) H(37) 109.5 no
C(18) C(21) H(38) 109.5 no
C(18) C(21) H(39) 109.5 no
H(37) C(21) H(38) 109.5 no
H(37) C(21) H(39) 109.5 no
H(38) C(21) H(39) 109.5 no
C(22) C(23) H(40) 120.7 no
C(24) C(23) H(40) 120.7 no
C(24) C(25) H(41) 122.4 no
C(26) C(25) H(41) 122.4 no
C(22) C(27) H(42) 121.7 no
C(26) C(27) H(42) 121.7 no
C(28) C(29) H(43) 120.6 no
C(30) C(29) H(43) 120.6 no
C(30) C(31) H(44) 121.5 no
C(32) C(31) H(44) 121.5 no
C(28) C(33) H(45) 121.0 no
C(32) C(33) H(45) 121.0 no
C(34) C(35) H(46) 118.8 no
C(36) C(35) H(46) 118.8 no
C(35) C(36) H(47) 120.8 no
C(37) C(36) H(47) 120.8 no
C(36) C(37) H(48) 119.8 no
C(38) C(37) H(48) 119.8 no
C(37) C(38) H(49) 119.7 no
C(39) C(38) H(49) 119.7 no
C(34) C(39) H(50) 120.0 no
C(38) C(39) H(50) 120.0 no
C(40) C(41) H(51) 119.6 no
C(42) C(41) H(51) 119.6 no
C(41) C(42) H(52) 120.7 no
C(43) C(42) H(52) 120.7 no
C(42) C(43) H(53) 119.4 no
C(44) C(43) H(53) 119.4 no
C(43) C(44) H(54) 119.8 no
C(45) C(44) H(54) 119.8 no
C(40) C(45) H(55) 120.1 no
C(44) C(45) H(55) 120.1 no
C(46) C(47) H(56) 120.9 no
C(48) C(47) H(56) 120.9 no
C(48) C(49) H(57) 121.6 no
C(50) C(49) H(57) 121.6 no
C(46) C(51) H(58) 121.2 no
C(50) C(51) H(58) 121.2 no
C(52) C(53) H(59) 121.1 no
C(54) C(53) H(59) 121.1 no
C(54) C(55) H(60) 120.7 no
C(56) C(55) H(60) 120.7 no
C(52) C(57) H(61) 121.6 no
C(56) C(57) H(61) 121.6 no
C(58) C(59) H(62) 121.1 no
C(60) C(59) H(62) 121.1 no
C(60) C(61) H(63) 121.3 no
C(62) C(61) H(63) 121.3 no
C(58) C(63) H(64) 120.1 no
C(62) C(63) H(64) 120.1 no
C(64) C(65) H(65) 120.9 no
C(66) C(65) H(65) 120.9 no
C(66) C(67) H(66) 122.7 no
C(68) C(67) H(66) 122.7 no
C(64) C(69) H(67) 120.4 no
C(68) C(69) H(67) 120.4 no
C(70) C(71) H(68) 120.3 no
C(72) C(71) H(68) 120.3 no
C(71) C(72) H(69) 119.8 no
C(73) C(72) H(69) 119.8 no
C(72) C(73) H(70) 120.3 no
C(74) C(73) H(70) 120.3 no
C(73) C(74) H(71) 119.8 no
C(75) C(74) H(71) 119.8 no
C(70) C(75) H(72) 119.7 no
C(74) C(75) H(72) 119.7 no
C(76) C(77) H(73) 120.1 no
C(78) C(77) H(73) 120.1 no
C(77) C(78) H(74) 120.2 no
C(79) C(78) H(74) 120.2 no
C(78) C(79) H(75) 119.4 no
C(80) C(79) H(75) 119.4 no
C(79) C(80) H(76) 120.3 no
C(81) C(80) H(76) 120.3 no
C(76) C(81) H(77) 119.1 no
C(80) C(81) H(77) 119.1 no
C(82) C(83) H(78) 120.6 no
C(84) C(83) H(78) 120.6 no
C(84) C(85) H(79) 121.7 no
C(86) C(85) H(79) 121.7 no
C(82) C(87) H(80) 120.6 no
C(86) C(87) H(80) 120.6 no
C(88) C(89) H(81) 120.7 no
C(90) C(89) H(81) 120.7 no
C(90) C(91) H(82) 122.3 no
C(92) C(91) H(82) 122.3 no
C(88) C(93) H(83) 121.1 no
C(92) C(93) H(83) 121.1 no
Cl(1) C(94) H(84) 109.4 no
Cl(1) C(94) H(85) 109.4 no
Cl(2) C(94) H(84) 109.4 no
Cl(2) C(94) H(85) 109.4 no
H(84) C(94) H(85) 108.0 no
Cl(3) C(95) H(86) 109.6 no
Cl(3) C(95) H(87) 109.6 no
Cl(4) C(95) H(86) 109.6 no
Cl(4) C(95) H(87) 109.6 no
H(86) C(95) H(87) 108.1 no
Cl(5) C(96) H(88) 103.4 no
Cl(5) C(96) H(89) 103.4 no
Cl(6) C(96) H(88) 103.4 no
Cl(6) C(96) H(89) 103.4 no
H(88) C(96) H(89) 105.2 no
Cl(7) C(97) H(90) 109.3 no
Cl(7) C(97) H(91) 109.3 no
Cl(8) C(97) H(90) 109.3 no
Cl(8) C(97) H(91) 109.2 no
H(90) C(97) H(91) 107.9 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Pd(1) Pd(2) 2.7826(9) yes
Pd(1) P(1) 2.3529(15) yes
Pd(1) P(5) 2.3709(17) yes
Pd(1) C(1) 2.045(9) yes
Pd(1) C(2) 2.090(6) yes
Pd(2) Pd(3) 2.7503(9) yes
Pd(2) P(2) 2.3125(16) yes
Pd(2) P(6) 2.3067(16) yes
Pd(2) C(2) 2.377(9) yes
Pd(3) Pd(4) 2.7321(9) yes
Pd(3) P(3) 2.2853(15) yes
Pd(3) P(7) 2.2970(14) yes
Pd(4) P(4) 2.3327(16) yes
Pd(4) P(8) 2.3238(17) yes
Pd(4) C(3) 2.042(10) yes
Cl(1) C(94) 1.86(2) yes
Cl(2) C(94) 1.71(2) yes
Cl(3) C(95) 1.761(11) yes
Cl(4) C(95) 1.785(9) yes
Cl(5) C(96) 1.36(4) yes
Cl(6) C(96) 1.85(3) yes
Cl(7) C(97) 1.84(4) yes
Cl(8) C(97) 1.54(5) yes
P(1) C(4) 1.877(8) yes
P(1) C(22) 1.851(8) yes
P(1) C(28) 1.850(8) yes
P(2) C(4) 1.865(8) yes
P(2) C(5) 1.840(8) yes
P(2) C(34) 1.828(7) yes
P(3) C(5) 1.822(7) yes
P(3) C(6) 1.831(8) yes
P(3) C(40) 1.851(7) yes
P(4) C(6) 1.853(8) yes
P(4) C(46) 1.842(9) yes
P(4) C(52) 1.841(8) yes
P(5) C(7) 1.867(6) yes
P(5) C(58) 1.865(9) yes
P(5) C(64) 1.850(8) yes
P(6) C(7) 1.844(8) yes
P(6) C(8) 1.859(5) yes
P(6) C(70) 1.843(8) yes
P(7) C(8) 1.834(8) yes
P(7) C(9) 1.829(7) yes
P(7) C(76) 1.831(8) yes
P(8) C(9) 1.857(9) yes
P(8) C(82) 1.843(7) yes
P(8) C(88) 1.848(7) yes
P(9) F(17) 1.597(6) yes
P(9) F(18) 1.614(6) yes
P(9) F(19) 1.609(7) yes
P(9) F(20) 1.629(4) yes
P(9) F(21) 1.607(4) yes
P(9) F(22) 1.606(7) yes
P(10) F(23) 1.564(17) yes
P(10) F(24) 1.587(13) yes
P(10) F(25) 1.538(15) yes
P(10) F(26) 1.52(2) yes
P(10) F(27) 1.521(13) yes
P(10) F(28) 1.513(10) yes
P(10) F(29) 1.63(2) yes
F(1) C(24) 1.376(9) yes
F(2) C(26) 1.371(13) yes
F(3) C(30) 1.351(11) yes
F(4) C(32) 1.373(7) yes
F(5) C(50) 1.353(12) yes
F(6) C(48) 1.375(11) yes
F(7) C(56) 1.363(12) yes
F(8) C(54) 1.405(13) yes
F(9) C(62) 1.355(11) yes
F(10) C(60) 1.370(10) yes
F(11) C(68) 1.362(9) yes
F(12) C(66) 1.394(7) yes
F(13) C(86) 1.378(10) yes
F(14) C(84) 1.375(16) yes
F(15) C(90) 1.396(12) yes
F(16) C(92) 1.369(10) yes
F(28) F(29) 1.71(2) yes
N(1) C(1) 1.161(13) yes
N(1) C(10) 1.500(15) yes
N(2) C(2) 1.147(8) yes
N(2) C(14) 1.493(10) yes
N(3) C(3) 1.136(13) yes
N(3) C(18) 1.524(16) yes
C(10) C(11) 1.535(15) yes
C(10) C(12) 1.546(11) yes
C(10) C(13) 1.474(16) yes
C(14) C(15) 1.516(13) yes
C(14) C(16) 1.557(16) yes
C(14) C(17) 1.579(11) yes
C(18) C(19) 1.50(2) yes
C(18) C(20) 1.411(17) yes
C(18) C(21) 1.553(15) yes
C(22) C(23) 1.396(11) yes
C(22) C(27) 1.427(14) yes
C(23) C(24) 1.395(12) yes
C(24) C(25) 1.390(16) yes
C(25) C(26) 1.369(13) yes
C(26) C(27) 1.393(13) yes
C(28) C(29) 1.404(11) yes
C(28) C(33) 1.411(8) yes
C(29) C(30) 1.397(14) yes
C(30) C(31) 1.383(10) yes
C(31) C(32) 1.392(14) yes
C(32) C(33) 1.394(13) yes
C(34) C(35) 1.407(9) yes
C(34) C(39) 1.412(11) yes
C(35) C(36) 1.395(11) yes
C(36) C(37) 1.394(14) yes
C(37) C(38) 1.406(11) yes
C(38) C(39) 1.388(13) yes
C(40) C(41) 1.405(8) yes
C(40) C(45) 1.407(9) yes
C(41) C(42) 1.394(11) yes
C(42) C(43) 1.402(10) yes
C(43) C(44) 1.376(11) yes
C(44) C(45) 1.387(12) yes
C(46) C(47) 1.401(12) yes
C(46) C(51) 1.397(12) yes
C(47) C(48) 1.401(12) yes
C(48) C(49) 1.367(15) yes
C(49) C(50) 1.365(14) yes
C(50) C(51) 1.404(12) yes
C(52) C(53) 1.401(13) yes
C(52) C(57) 1.392(11) yes
C(53) C(54) 1.396(15) yes
C(54) C(55) 1.321(15) yes
C(55) C(56) 1.364(18) yes
C(56) C(57) 1.445(14) yes
C(58) C(59) 1.382(11) yes
C(58) C(63) 1.395(12) yes
C(59) C(60) 1.399(13) yes
C(60) C(61) 1.356(14) yes
C(61) C(62) 1.408(13) yes
C(62) C(63) 1.403(14) yes
C(64) C(65) 1.396(8) yes
C(64) C(69) 1.414(10) yes
C(65) C(66) 1.394(12) yes
C(66) C(67) 1.387(12) yes
C(67) C(68) 1.401(9) yes
C(68) C(69) 1.383(11) yes
C(70) C(71) 1.413(9) yes
C(70) C(75) 1.399(9) yes
C(71) C(72) 1.387(13) yes
C(72) C(73) 1.430(11) yes
C(73) C(74) 1.384(10) yes
C(74) C(75) 1.395(12) yes
C(76) C(77) 1.401(11) yes
C(76) C(81) 1.399(8) yes
C(77) C(78) 1.407(13) yes
C(78) C(79) 1.384(9) yes
C(79) C(80) 1.360(12) yes
C(80) C(81) 1.380(12) yes
C(82) C(83) 1.389(14) yes
C(82) C(87) 1.400(10) yes
C(83) C(84) 1.396(13) yes
C(84) C(85) 1.411(13) yes
C(85) C(86) 1.369(18) yes
C(86) C(87) 1.387(11) yes
C(88) C(89) 1.379(12) yes
C(88) C(93) 1.390(12) yes
C(89) C(90) 1.398(12) yes
C(90) C(91) 1.354(14) yes
C(91) C(92) 1.411(13) yes
C(92) C(93) 1.404(10) yes
C(4) H(1) 0.990 no
C(4) H(2) 0.990 no
C(5) H(3) 0.990 no
C(5) H(4) 0.990 no
C(6) H(5) 0.990 no
C(6) H(6) 0.990 no
C(7) H(7) 0.990 no
C(7) H(8) 0.990 no
C(8) H(9) 0.990 no
C(8) H(10) 0.990 no
C(9) H(11) 0.990 no
C(9) H(12) 0.990 no
C(11) H(13) 0.980 no
C(11) H(14) 0.980 no
C(11) H(15) 0.980 no
C(12) H(16) 0.980 no
C(12) H(17) 0.980 no
C(12) H(18) 0.980 no
C(13) H(19) 0.980 no
C(13) H(20) 0.980 no
C(13) H(21) 0.980 no
C(15) H(22) 0.980 no
C(15) H(23) 0.980 no
C(15) H(24) 0.980 no
C(16) H(25) 0.980 no
C(16) H(26) 0.980 no
C(16) H(27) 0.980 no
C(17) H(28) 0.980 no
C(17) H(29) 0.980 no
C(17) H(30) 0.980 no
C(19) H(31) 0.980 no
C(19) H(32) 0.980 no
C(19) H(33) 0.980 no
C(20) H(34) 0.980 no
C(20) H(35) 0.980 no
C(20) H(36) 0.980 no
C(21) H(37) 0.980 no
C(21) H(38) 0.980 no
C(21) H(39) 0.980 no
C(23) H(40) 0.950 no
C(25) H(41) 0.950 no
C(27) H(42) 0.950 no
C(29) H(43) 0.950 no
C(31) H(44) 0.950 no
C(33) H(45) 0.950 no
C(35) H(46) 0.950 no
C(36) H(47) 0.950 no
C(37) H(48) 0.950 no
C(38) H(49) 0.950 no
C(39) H(50) 0.950 no
C(41) H(51) 0.950 no
C(42) H(52) 0.950 no
C(43) H(53) 0.950 no
C(44) H(54) 0.950 no
C(45) H(55) 0.950 no
C(47) H(56) 0.950 no
C(49) H(57) 0.950 no
C(51) H(58) 0.950 no
C(53) H(59) 0.950 no
C(55) H(60) 0.950 no
C(57) H(61) 0.950 no
C(59) H(62) 0.950 no
C(61) H(63) 0.950 no
C(63) H(64) 0.950 no
C(65) H(65) 0.950 no
C(67) H(66) 0.950 no
C(69) H(67) 0.950 no
C(71) H(68) 0.950 no
C(72) H(69) 0.950 no
C(73) H(70) 0.950 no
C(74) H(71) 0.950 no
C(75) H(72) 0.950 no
C(77) H(73) 0.950 no
C(78) H(74) 0.950 no
C(79) H(75) 0.950 no
C(80) H(76) 0.950 no
C(81) H(77) 0.950 no
C(83) H(78) 0.950 no
C(85) H(79) 0.950 no
C(87) H(80) 0.950 no
C(89) H(81) 0.950 no
C(91) H(82) 0.950 no
C(93) H(83) 0.950 no
C(94) H(84) 0.990 no
C(94) H(85) 0.990 no
C(95) H(86) 0.990 no
C(95) H(87) 0.990 no
C(96) H(88) 0.990 no
C(96) H(89) 0.990 no
C(97) H(90) 0.990 no
C(97) H(91) 0.990 no
