#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/57/2015737.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2015737
loop_
_publ_author_name
'Jones, Peter G.'
'López-Serrano, Joaquín'
_publ_section_title
;An organometallic compound with Z' = 4:
 {2-[2-(benzylideneamino)phenyl]-1,2-bis(methoxycarbonyl)ethenyl-κ²C¹,N}iodo(triphenylphosphine-κP)palladium(II)
;
_journal_coeditor_code           GD3068
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m16
_journal_page_last               m18
_journal_paper_doi               10.1107/S0108270106051870
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Pd (C19 H17 N O4) I (C18 H15 P)]'
_chemical_formula_moiety         'C37 H31 I N O4 P Pd'
_chemical_formula_sum            'C37 H31 I N O4 P Pd'
_chemical_formula_weight         817.90
_chemical_name_systematic
;
{2-[2-(benzylideneamino)phenyl]-1,2-bis(methoxycarbonyl)ethenyl-
κ²C¹,N}iodo(triphenylphosphine-\kP)palladium(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.460(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   16.6938(11)
_cell_length_b                   22.1074(15)
_cell_length_c                   36.666(3)
_cell_measurement_reflns_used    7465
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      30.4
_cell_measurement_theta_min      2.2
_cell_volume                     13490.8(17)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       'ω and φ'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            261441
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         1.08
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.553
_exptl_absorpt_correction_T_max  0.733
_exptl_absorpt_correction_T_min  0.653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6496
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.261
_refine_diff_density_min         -0.901
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           blocked
_refine_ls_number_parameters     1629
_refine_ls_number_reflns         39449
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.033P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0636
_refine_ls_wR_factor_ref         0.0697
_reflns_number_gt                27970
_reflns_number_total             39449
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            gd3068.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (16
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (36
times).

'_geom_torsion_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (32 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (16
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (36
times).

'_geom_torsion_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (32 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2015737
_cod_database_fobs_code          2015737
loop_
_symmetry_equiv_pos_as_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
_atom_site_occupancy
Pd Pd1 0.796745(10) 0.375719(7) 0.945921(5) 0.01348(3) Uani d . 1
I I1 0.843117(10) 0.373141(7) 0.877823(4) 0.02187(3) Uani d . 1
P P1 0.74891(3) 0.28041(3) 0.943714(17) 0.01581(12) Uani d . 1
N N1 0.81094(11) 0.46893(8) 0.94552(5) 0.0162(4) Uani d . 1
O O101 0.75687(10) 0.37302(8) 1.05905(5) 0.0256(4) Uani d . 1
O O102 0.59533(10) 0.43949(8) 1.03806(5) 0.0293(4) Uani d . 1
O O103 0.85616(9) 0.33959(7) 1.02611(4) 0.0215(4) Uani d . 1
O O104 0.70211(10) 0.50135(8) 1.04600(5) 0.0261(4) Uani d . 1
C C101 0.75195(13) 0.39345(10) 0.99438(6) 0.0161(4) Uani d . 1
C C102 0.69726(13) 0.43760(10) 0.99500(6) 0.0165(5) Uani d . 1
C C103 0.78569(14) 0.36773(10) 1.02993(7) 0.0182(5) Uani d . 1
C C104 0.65883(14) 0.45703(10) 1.02895(6) 0.0191(5) Uani d . 1
C C105 0.89563(15) 0.31522(12) 1.05950(7) 0.0310(6) Uani d . 1
H H10A 0.9012 0.3471 1.0781 0.037 Uiso calc R 1
H H10B 0.9490 0.3001 1.0546 0.037 Uiso calc R 1
H H10C 0.8634 0.2820 1.0683 0.037 Uiso calc R 1
C C106 0.67101(18) 0.52434(14) 1.07891(8) 0.0467(8) Uani d . 1
H H10D 0.6165 0.5399 1.0732 0.056 Uiso calc R 1
H H10E 0.7057 0.5571 1.0889 0.056 Uiso calc R 1
H H10F 0.6697 0.4917 1.0969 0.056 Uiso calc R 1
C C111 0.73098(13) 0.49189(9) 0.93840(6) 0.0165(5) Uani d . 1
C C112 0.67252(13) 0.47421(9) 0.96204(6) 0.0162(5) Uani d . 1
C C113 0.59354(13) 0.49370(10) 0.95415(7) 0.0204(5) Uani d . 1
H H113 0.5537 0.4836 0.9703 0.024 Uiso calc R 1
C C114 0.57254(14) 0.52776(11) 0.92295(7) 0.0247(5) Uani d . 1
H H114 0.5184 0.5402 0.9176 0.030 Uiso calc R 1
C C115 0.63086(15) 0.54342(11) 0.89975(7) 0.0248(5) Uani d . 1
H H115 0.6161 0.5661 0.8783 0.030 Uiso calc R 1
C C116 0.71021(14) 0.52656(10) 0.90740(7) 0.0218(5) Uani d . 1
H H116 0.7500 0.5385 0.8917 0.026 Uiso calc R 1
C C120 0.87250(13) 0.50353(10) 0.94601(6) 0.0191(5) Uani d . 1
H H120 0.8638 0.5455 0.9419 0.023 Uiso calc R 1
C C121 0.95556(13) 0.48246(10) 0.95249(6) 0.0187(5) Uani d . 1
C C122 0.97554(14) 0.42587(10) 0.96752(7) 0.0218(5) Uani d . 1
H H122 0.9345 0.3993 0.9743 0.026 Uiso calc R 1
C C123 1.05532(14) 0.40861(11) 0.97247(7) 0.0266(6) Uani d . 1
H H123 1.0688 0.3701 0.9827 0.032 Uiso calc R 1
C C124 1.11571(14) 0.44686(12) 0.96271(7) 0.0271(6) Uani d . 1
H H124 1.1702 0.4344 0.9660 0.033 Uiso calc R 1
C C125 1.09680(14) 0.50327(12) 0.94813(7) 0.0268(6) Uani d . 1
H H125 1.1382 0.5297 0.9416 0.032 Uiso calc R 1
C C126 1.01656(14) 0.52107(10) 0.94314(7) 0.0223(5) Uani d . 1
H H126 1.0034 0.5599 0.9333 0.027 Uiso calc R 1
C C131 0.64508(14) 0.28215(11) 0.92515(7) 0.0233(5) Uani d . 1
C C132 0.59983(16) 0.22845(14) 0.92396(8) 0.0370(7) Uani d . 1
H H132 0.6230 0.1921 0.9337 0.044 Uiso calc R 1
C C133 0.52255(19) 0.22875(18) 0.90875(9) 0.0545(10) Uani d . 1
H H133 0.4923 0.1923 0.9078 0.065 Uiso calc R 1
C C134 0.48798(17) 0.28125(19) 0.89481(9) 0.0549(10) Uani d . 1
H H134 0.4345 0.2807 0.8839 0.066 Uiso calc R 1
C C135 0.53073(17) 0.33442(17) 0.89663(8) 0.0459(8) Uani d . 1
H H135 0.5063 0.3707 0.8875 0.055 Uiso calc R 1
C C136 0.61026(15) 0.33520(13) 0.91189(7) 0.0293(6) Uani d . 1
H H136 0.6400 0.3719 0.9131 0.035 Uiso calc R 1
C C141 0.74156(13) 0.23749(10) 0.98569(6) 0.0174(5) Uani d . 1
C C142 0.78883(15) 0.18728(10) 0.99548(7) 0.0232(5) Uani d . 1
H H142 0.8275 0.1735 0.9797 0.028 Uiso calc R 1
C C143 0.77989(16) 0.15708(11) 1.02820(7) 0.0274(6) Uani d . 1
H H143 0.8127 0.1231 1.0347 0.033 Uiso calc R 1
C C144 0.72385(15) 0.17622(11) 1.05120(7) 0.0270(6) Uani d . 1
H H144 0.7181 0.1554 1.0735 0.032 Uiso calc R 1
C C145 0.67580(15) 0.22559(11) 1.04203(7) 0.0247(5) Uani d . 1
H H145 0.6367 0.2385 1.0578 0.030 Uiso calc R 1
C C146 0.68495(14) 0.25630(10) 1.00965(7) 0.0207(5) Uani d . 1
H H146 0.6524 0.2906 1.0036 0.025 Uiso calc R 1
C C151 0.80130(14) 0.23159(10) 0.91323(7) 0.0201(5) Uani d . 1
C C152 0.76378(16) 0.21055(10) 0.88036(7) 0.0263(6) Uani d . 1
H H152 0.7079 0.2172 0.8749 0.032 Uiso calc R 1
C C153 0.80808(18) 0.17976(11) 0.85552(8) 0.0341(7) Uani d . 1
H H153 0.7825 0.1659 0.8330 0.041 Uiso calc R 1
C C154 0.88927(18) 0.16941(11) 0.86368(8) 0.0361(7) Uani d . 1
H H154 0.9194 0.1481 0.8469 0.043 Uiso calc R 1
C C155 0.92629(16) 0.18996(11) 0.89607(8) 0.0313(6) Uani d . 1
H H155 0.9819 0.1823 0.9017 0.038 Uiso calc R 1
C C156 0.88339(15) 0.22175(10) 0.92058(7) 0.0253(6) Uani d . 1
H H156 0.9100 0.2369 0.9425 0.030 Uiso calc R 1
Pd Pd2 0.538204(10) 0.380564(8) 0.700376(5) 0.01514(3) Uani d . 1
I I2 0.589372(9) 0.368171(7) 0.633627(4) 0.02137(3) Uani d . 1
P P2 0.51620(4) 0.27958(3) 0.708030(17) 0.01812(12) Uani d . 1
N N2 0.54975(11) 0.47396(8) 0.69592(5) 0.0183(4) Uani d . 1
O O201 0.49096(11) 0.38376(9) 0.81226(5) 0.0338(4) Uani d . 1
O O202 0.33118(11) 0.44883(9) 0.78774(5) 0.0366(5) Uani d . 1
O O203 0.59251(10) 0.34861(8) 0.78148(5) 0.0246(4) Uani d . 1
O O204 0.43934(10) 0.50794(8) 0.80042(5) 0.0304(4) Uani d . 1
C C201 0.49247(13) 0.40369(10) 0.74784(7) 0.0198(5) Uani d . 1
C C202 0.43748(14) 0.44826(11) 0.74723(7) 0.0213(5) Uani d . 1
C C203 0.52263(14) 0.37823(11) 0.78393(7) 0.0231(5) Uani d . 1
C C204 0.39649(15) 0.46641(12) 0.78065(7) 0.0251(5) Uani d . 1
C C205 0.62881(16) 0.32296(13) 0.81525(7) 0.0339(6) Uani d . 1
H H20A 0.6427 0.3555 0.8327 0.041 Uiso calc R 1
H H20B 0.6776 0.3008 0.8102 0.041 Uiso calc R 1
H H20C 0.5907 0.2953 0.8256 0.041 Uiso calc R 1
C C206 0.41044(18) 0.52275(15) 0.83537(8) 0.0428(8) Uani d . 1
H H20D 0.3556 0.5386 0.8317 0.051 Uiso calc R 1
H H20E 0.4455 0.5534 0.8476 0.051 Uiso calc R 1
H H20F 0.4106 0.4863 0.8506 0.051 Uiso calc R 1
C C211 0.47125(14) 0.49976(10) 0.68966(7) 0.0206(5) Uani d . 1
C C212 0.41362(14) 0.48473(10) 0.71408(7) 0.0216(5) Uani d . 1
C C213 0.33618(15) 0.50865(12) 0.70729(7) 0.0285(6) Uani d . 1
H H213 0.2963 0.4996 0.7236 0.034 Uiso calc R 1
C C214 0.31679(16) 0.54499(12) 0.67743(8) 0.0345(7) Uani d . 1
H H214 0.2636 0.5600 0.6730 0.041 Uiso calc R 1
C C215 0.37468(16) 0.55979(12) 0.65375(8) 0.0340(7) Uani d . 1
H H215 0.3614 0.5855 0.6334 0.041 Uiso calc R 1
C C216 0.45181(15) 0.53705(11) 0.65983(7) 0.0272(6) Uani d . 1
H H216 0.4915 0.5470 0.6436 0.033 Uiso calc R 1
C C220 0.61233(14) 0.50798(10) 0.69645(6) 0.0207(5) Uani d . 1
H H220 0.6040 0.5497 0.6912 0.025 Uiso calc R 1
C C221 0.69519(13) 0.48772(10) 0.70450(7) 0.0193(5) Uani d . 1
C C222 0.71439(14) 0.43646(10) 0.72559(7) 0.0218(5) Uani d . 1
H H222 0.6728 0.4130 0.7348 0.026 Uiso calc R 1
C C223 0.79356(14) 0.41970(11) 0.73319(7) 0.0249(5) Uani d . 1
H H223 0.8062 0.3847 0.7475 0.030 Uiso calc R 1
C C224 0.85488(15) 0.45385(11) 0.71992(7) 0.0260(6) Uani d . 1
H H224 0.9093 0.4421 0.7251 0.031 Uiso calc R 1
C C225 0.83644(15) 0.50515(11) 0.69916(7) 0.0269(6) Uani d . 1
H H225 0.8783 0.5284 0.6900 0.032 Uiso calc R 1
C C226 0.75698(14) 0.52270(11) 0.69174(7) 0.0250(5) Uani d . 1
H H226 0.7446 0.5584 0.6780 0.030 Uiso calc R 1
C C231 0.45588(14) 0.26153(11) 0.74600(7) 0.0216(5) Uani d . 1
C C232 0.47919(15) 0.21951(11) 0.77306(7) 0.0254(5) Uani d . 1
H H232 0.5279 0.1976 0.7718 0.030 Uiso calc R 1
C C233 0.43159(16) 0.20945(12) 0.80195(7) 0.0328(6) Uani d . 1
H H233 0.4480 0.1808 0.8203 0.039 Uiso calc R 1
C C234 0.36065(17) 0.24087(13) 0.80406(8) 0.0379(7) Uani d . 1
H H234 0.3283 0.2338 0.8238 0.045 Uiso calc R 1
C C235 0.33675(16) 0.28287(13) 0.77729(8) 0.0353(7) Uani d . 1
H H235 0.2878 0.3044 0.7786 0.042 Uiso calc R 1
C C236 0.38406(14) 0.29341(11) 0.74863(7) 0.0267(6) Uani d . 1
H H236 0.3677 0.3226 0.7305 0.032 Uiso calc R 1
C C241 0.46614(14) 0.24023(10) 0.66870(7) 0.0221(5) Uani d . 1
C C242 0.38290(15) 0.23293(11) 0.66502(7) 0.0274(6) Uani d . 1
H H242 0.3516 0.2453 0.6843 0.033 Uiso calc R 1
C C243 0.34558(17) 0.20787(12) 0.63353(8) 0.0368(7) Uani d . 1
H H243 0.2888 0.2036 0.6311 0.044 Uiso calc R 1
C C244 0.39024(19) 0.18913(12) 0.60582(8) 0.0395(7) Uani d . 1
H H244 0.3641 0.1725 0.5841 0.047 Uiso calc R 1
C C245 0.47333(19) 0.19426(12) 0.60920(8) 0.0367(7) Uani d . 1
H H245 0.5043 0.1803 0.5902 0.044 Uiso calc R 1
C C246 0.51082(17) 0.21998(11) 0.64070(7) 0.0305(6) Uani d . 1
H H246 0.5677 0.2237 0.6431 0.037 Uiso calc R 1
C C251 0.60865(14) 0.23718(10) 0.71730(7) 0.0202(5) Uani d . 1
C C252 0.60983(15) 0.17382(11) 0.71719(8) 0.0293(6) Uani d . 1
H H252 0.5621 0.1520 0.7101 0.035 Uiso calc R 1
C C253 0.67992(17) 0.14272(12) 0.72725(8) 0.0366(7) Uani d . 1
H H253 0.6799 0.0997 0.7273 0.044 Uiso calc R 1
C C254 0.74994(16) 0.17391(12) 0.73724(8) 0.0342(7) Uani d . 1
H H254 0.7978 0.1525 0.7445 0.041 Uiso calc R 1
C C255 0.75003(15) 0.23643(12) 0.73658(8) 0.0308(6) Uani d . 1
H H255 0.7983 0.2579 0.7431 0.037 Uiso calc R 1
C C256 0.67966(14) 0.26805(11) 0.72644(7) 0.0227(5) Uani d . 1
H H256 0.6803 0.3110 0.7258 0.027 Uiso calc R 1
Pd Pd3 0.285302(10) 0.383534(7) 0.451097(5) 0.01380(3) Uani d . 1
I I3 0.333230(10) 0.363351(7) 0.384679(4) 0.02327(4) Uani d . 1
P P3 0.23960(4) 0.28945(3) 0.463069(17) 0.01722(12) Uani d . 1
N N3 0.30802(10) 0.47445(8) 0.44273(5) 0.0144(4) Uani d . 1
O O301 0.24010(11) 0.40795(8) 0.56272(5) 0.0335(4) Uani d . 1
O O302 0.08907(10) 0.47496(9) 0.53539(5) 0.0368(5) Uani d . 1
O O303 0.33343(10) 0.35695(8) 0.53505(5) 0.0292(4) Uani d . 1
O O304 0.20057(10) 0.53170(7) 0.54413(5) 0.0249(4) Uani d . 1
C C301 0.24433(13) 0.41582(10) 0.49781(6) 0.0165(5) Uani d . 1
C C302 0.19418(13) 0.46345(10) 0.49479(6) 0.0171(5) Uani d . 1
C C303 0.27009(14) 0.39374(10) 0.53524(7) 0.0193(5) Uani d . 1
C C304 0.15482(14) 0.48875(10) 0.52710(7) 0.0217(5) Uani d . 1
C C305 0.36437(19) 0.33452(14) 0.57034(8) 0.0440(8) Uani d . 1
H H30A 0.3809 0.3687 0.5862 0.053 Uiso calc R 1
H H30B 0.4108 0.3083 0.5673 0.053 Uiso calc R 1
H H30C 0.3225 0.3113 0.5814 0.053 Uiso calc R 1
C C306 0.17105(18) 0.55475(13) 0.57742(8) 0.0396(7) Uani d . 1
H H30D 0.1160 0.5696 0.5723 0.048 Uiso calc R 1
H H30E 0.2055 0.5880 0.5869 0.048 Uiso calc R 1
H H30F 0.1716 0.5223 0.5957 0.048 Uiso calc R 1
C C311 0.23120(13) 0.50254(9) 0.43444(6) 0.0160(5) Uani d . 1
C C312 0.17253(13) 0.49447(10) 0.45951(7) 0.0176(5) Uani d . 1
C C313 0.09587(14) 0.51870(10) 0.45081(7) 0.0226(5) Uani d . 1
H H313 0.0556 0.5146 0.4676 0.027 Uiso calc R 1
C C314 0.07828(14) 0.54859(11) 0.41785(7) 0.0265(6) Uani d . 1
H H314 0.0257 0.5639 0.4119 0.032 Uiso calc R 1
C C315 0.13685(15) 0.55618(11) 0.39364(7) 0.0264(6) Uani d . 1
H H315 0.1246 0.5772 0.3713 0.032 Uiso calc R 1
C C316 0.21394(14) 0.53318(10) 0.40182(7) 0.0206(5) Uani d . 1
H H316 0.2542 0.5385 0.3852 0.025 Uiso calc R 1
C C320 0.37335(13) 0.50396(10) 0.44128(6) 0.0174(5) Uani d . 1
H H320 0.3699 0.5451 0.4339 0.021 Uiso calc R 1
C C321 0.45362(13) 0.47823(10) 0.45035(6) 0.0175(5) Uani d . 1
C C322 0.46646(14) 0.42909(10) 0.47398(7) 0.0200(5) Uani d . 1
H H322 0.4223 0.4106 0.4845 0.024 Uiso calc R 1
C C323 0.54326(14) 0.40732(11) 0.48210(7) 0.0249(5) Uani d . 1
H H323 0.5517 0.3738 0.4982 0.030 Uiso calc R 1
C C324 0.60816(14) 0.43403(11) 0.46698(7) 0.0275(6) Uani d . 1
H H324 0.6608 0.4187 0.4726 0.033 Uiso calc R 1
C C325 0.59619(14) 0.48303(11) 0.44373(7) 0.0255(6) Uani d . 1
H H325 0.6406 0.5013 0.4333 0.031 Uiso calc R 1
C C326 0.51955(14) 0.50546(11) 0.43564(7) 0.0222(5) Uani d . 1
H H326 0.5116 0.5395 0.4200 0.027 Uiso calc R 1
C C331 0.15587(14) 0.29443(10) 0.49180(7) 0.0199(5) Uani d . 1
C C332 0.15166(15) 0.26441(11) 0.52496(7) 0.0255(6) Uani d . 1
H H332 0.1938 0.2380 0.5337 0.031 Uiso calc R 1
C C333 0.08532(16) 0.27316(12) 0.54545(8) 0.0323(6) Uani d . 1
H H333 0.0827 0.2527 0.5681 0.039 Uiso calc R 1
C C334 0.02382(16) 0.31120(12) 0.53302(8) 0.0344(7) Uani d . 1
H H334 -0.0212 0.3167 0.5470 0.041 Uiso calc R 1
C C335 0.02753(15) 0.34141(12) 0.50014(8) 0.0300(6) Uani d . 1
H H335 -0.0150 0.3676 0.4915 0.036 Uiso calc R 1
C C336 0.09316(14) 0.33349(11) 0.47976(7) 0.0243(5) Uani d . 1
H H336 0.0957 0.3548 0.4574 0.029 Uiso calc R 1
C C341 0.20054(14) 0.24257(10) 0.42460(7) 0.0208(5) Uani d . 1
C C342 0.11919(15) 0.22943(11) 0.41714(7) 0.0276(6) Uani d . 1
H H342 0.0809 0.2452 0.4325 0.033 Uiso calc R 1
C C343 0.09359(17) 0.19327(12) 0.38732(8) 0.0354(7) Uani d . 1
H H343 0.0380 0.1849 0.3822 0.042 Uiso calc R 1
C C344 0.14890(18) 0.16980(11) 0.36528(8) 0.0347(7) Uani d . 1
H H344 0.1313 0.1461 0.3446 0.042 Uiso calc R 1
C C345 0.23001(18) 0.18060(11) 0.37308(8) 0.0346(7) Uani d . 1
H H345 0.2682 0.1632 0.3583 0.041 Uiso calc R 1
C C346 0.25542(16) 0.21699(11) 0.40257(7) 0.0298(6) Uani d . 1
H H346 0.3112 0.2245 0.4078 0.036 Uiso calc R 1
C C351 0.31475(14) 0.23824(10) 0.48401(7) 0.0210(5) Uani d . 1
C C352 0.29510(16) 0.17890(11) 0.49255(7) 0.0300(6) Uani d . 1
H H352 0.2405 0.1663 0.4900 0.036 Uiso calc R 1
C C353 0.35409(18) 0.13821(11) 0.50466(8) 0.0351(7) Uani d . 1
H H353 0.3400 0.0981 0.5108 0.042 Uiso calc R 1
C C354 0.43355(18) 0.15594(12) 0.50785(8) 0.0370(7) Uani d . 1
H H354 0.4742 0.1279 0.5160 0.044 Uiso calc R 1
C C355 0.45400(16) 0.21421(13) 0.49919(8) 0.0351(7) Uani d . 1
H H355 0.5088 0.2262 0.5014 0.042 Uiso calc R 1
C C356 0.39543(15) 0.25559(11) 0.48724(7) 0.0265(6) Uani d . 1
H H356 0.4101 0.2957 0.4812 0.032 Uiso calc R 1
Pd Pd4 0.066901(10) 0.356189(7) 0.195515(5) 0.01439(3) Uani d . 1
I I4 0.110728(9) 0.349090(7) 0.126646(4) 0.02136(3) Uani d . 1
P P4 0.02612(3) 0.25843(2) 0.195618(16) 0.01488(12) Uani d . 1
N N4 0.07953(11) 0.44889(8) 0.19191(5) 0.0159(4) Uani d . 1
O O401 0.03121(12) 0.36790(8) 0.30896(5) 0.0359(5) Uani d . 1
O O402 -0.13308(11) 0.42279(9) 0.28668(5) 0.0371(5) Uani d . 1
O O403 0.12015(11) 0.32003(8) 0.27687(5) 0.0294(4) Uani d . 1
O O404 -0.03408(10) 0.49141(7) 0.29189(5) 0.0257(4) Uani d . 1
C C401 0.02333(14) 0.37831(10) 0.24377(6) 0.0198(5) Uani d . 1
C C402 -0.03203(14) 0.42270(10) 0.24332(7) 0.0195(5) Uani d . 1
C C403 0.05632(17) 0.35546(11) 0.27972(7) 0.0285(6) Uani d . 1
C C404 -0.07186(15) 0.44352(11) 0.27693(7) 0.0228(5) Uani d . 1
C C405 0.14865(19) 0.29337(16) 0.31145(9) 0.0531(9) Uani d . 1
H H40A 0.1719 0.3249 0.3278 0.064 Uiso calc R 1
H H40B 0.1897 0.2629 0.3074 0.064 Uiso calc R 1
H H40C 0.1037 0.2742 0.3226 0.064 Uiso calc R 1
C C406 -0.06815(17) 0.51513(13) 0.32414(8) 0.0405(8) Uani d . 1
H H40D -0.1244 0.5264 0.3180 0.049 Uiso calc R 1
H H40E -0.0378 0.5509 0.3329 0.049 Uiso calc R 1
H H40F -0.0653 0.4842 0.3433 0.049 Uiso calc R 1
C C411 -0.00079(13) 0.47172(9) 0.18471(6) 0.0164(5) Uani d . 1
C C412 -0.05776(13) 0.45695(10) 0.20975(7) 0.0182(5) Uani d . 1
C C413 -0.13658(14) 0.47832(10) 0.20239(7) 0.0236(5) Uani d . 1
H H413 -0.1755 0.4708 0.2194 0.028 Uiso calc R 1
C C414 -0.15815(15) 0.51007(11) 0.17087(8) 0.0285(6) Uani d . 1
H H414 -0.2121 0.5233 0.1660 0.034 Uiso calc R 1
C C415 -0.10157(15) 0.52281(11) 0.14611(7) 0.0256(6) Uani d . 1
H H415 -0.1170 0.5444 0.1243 0.031 Uiso calc R 1
C C416 -0.02255(14) 0.50406(10) 0.15323(7) 0.0198(5) Uani d . 1
H H416 0.0164 0.5134 0.1365 0.024 Uiso calc R 1
C C420 0.14023(13) 0.48357(10) 0.19184(6) 0.0183(5) Uani d . 1
H H420 0.1308 0.5251 0.1864 0.022 Uiso calc R 1
C C421 0.22355(14) 0.46401(10) 0.19955(7) 0.0195(5) Uani d . 1
C C422 0.24407(14) 0.41019(10) 0.21787(7) 0.0236(5) Uani d . 1
H H422 0.2031 0.3843 0.2254 0.028 Uiso calc R 1
C C423 0.32432(16) 0.39456(12) 0.22505(8) 0.0309(6) Uani d . 1
H H423 0.3382 0.3579 0.2375 0.037 Uiso calc R 1
C C424 0.38426(15) 0.43228(12) 0.21405(8) 0.0309(6) Uani d . 1
H H424 0.4391 0.4214 0.2189 0.037 Uiso calc R 1
C C425 0.36441(15) 0.48588(12) 0.19592(7) 0.0285(6) Uani d . 1
H H425 0.4056 0.5116 0.1884 0.034 Uiso calc R 1
C C426 0.28440(14) 0.50194(11) 0.18885(7) 0.0236(5) Uani d . 1
H H426 0.2709 0.5389 0.1767 0.028 Uiso calc R 1
C C431 -0.07410(13) 0.25386(10) 0.17227(6) 0.0176(5) Uani d . 1
C C432 -0.11664(14) 0.19931(10) 0.17137(7) 0.0222(5) Uani d . 1
H H432 -0.0921 0.1638 0.1817 0.027 Uiso calc R 1
C C433 -0.19451(14) 0.19710(11) 0.15540(7) 0.0268(6) Uani d . 1
H H433 -0.2230 0.1599 0.1544 0.032 Uiso calc R 1
C C434 -0.23098(15) 0.24881(12) 0.14096(7) 0.0279(6) Uani d . 1
H H434 -0.2845 0.2471 0.1301 0.033 Uiso calc R 1
C C435 -0.19001(15) 0.30285(12) 0.14220(7) 0.0277(6) Uani d . 1
H H435 -0.2154 0.3384 0.1324 0.033 Uiso calc R 1
C C436 -0.11164(14) 0.30567(11) 0.15779(7) 0.0222(5) Uani d . 1
H H436 -0.0836 0.3431 0.1586 0.027 Uiso calc R 1
C C441 0.01077(13) 0.21703(9) 0.23762(6) 0.0156(4) Uani d . 1
C C442 0.04409(14) 0.15998(10) 0.24537(6) 0.0200(5) Uani d . 1
H H442 0.0793 0.1425 0.2292 0.024 Uiso calc R 1
C C443 0.02615(14) 0.12862(10) 0.27662(7) 0.0231(5) Uani d . 1
H H443 0.0493 0.0900 0.2816 0.028 Uiso calc R 1
C C444 -0.02470(14) 0.15323(10) 0.30019(7) 0.0220(5) Uani d . 1
H H444 -0.0366 0.1316 0.3215 0.026 Uiso calc R 1
C C445 -0.05884(14) 0.20957(10) 0.29312(7) 0.0215(5) Uani d . 1
H H445 -0.0943 0.2265 0.3094 0.026 Uiso calc R 1
C C446 -0.04091(13) 0.24119(10) 0.26206(6) 0.0192(5) Uani d . 1
H H446 -0.0642 0.2799 0.2573 0.023 Uiso calc R 1
C C451 0.09132(13) 0.20774(10) 0.17218(6) 0.0173(5) Uani d . 1
C C452 0.06777(14) 0.17750(10) 0.13994(6) 0.0191(5) Uani d . 1
H H452 0.0147 0.1828 0.1290 0.023 Uiso calc R 1
C C453 0.12053(14) 0.13967(10) 0.12343(7) 0.0226(5) Uani d . 1
H H453 0.1042 0.1201 0.1010 0.027 Uiso calc R 1
C C454 0.19715(15) 0.13054(11) 0.13978(7) 0.0236(5) Uani d . 1
H H454 0.2330 0.1038 0.1289 0.028 Uiso calc R 1
C C455 0.22136(14) 0.16037(11) 0.17193(7) 0.0262(6) Uani d . 1
H H455 0.2738 0.1538 0.1833 0.031 Uiso calc R 1
C C456 0.16943(14) 0.19991(11) 0.18773(7) 0.0242(5) Uani d . 1
H H456 0.1872 0.2217 0.2092 0.029 Uiso calc 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'
N N 0.0061 0.0033 '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'
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'
I I -0.4742 1.8119 '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
_geom_angle_publ_flag
C101 Pd1 N1 82.16(8) y
C101 Pd1 P1 93.37(6) y
N1 Pd1 P1 165.77(5) y
C101 Pd1 I1 168.71(6) y
N1 Pd1 I1 88.46(5) y
P1 Pd1 I1 94.253(17) y
C131 P1 Pd1 108.64(8) y
C141 P1 Pd1 120.28(7) y
C151 P1 Pd1 112.94(7) y
C201 Pd2 N2 81.95(8) y
C201 Pd2 P2 93.81(7) y
N2 Pd2 P2 175.10(5) y
C201 Pd2 I2 170.30(7) y
N2 Pd2 I2 89.52(5) y
P2 Pd2 I2 94.495(17) y
C231 P2 Pd2 114.28(8) y
C241 P2 Pd2 115.85(8) y
C251 P2 Pd2 112.67(8) y
C301 Pd3 N3 82.01(8) y
C301 Pd3 P3 91.08(6) y
N3 Pd3 P3 170.16(5) y
C301 Pd3 I3 168.52(6) y
N3 Pd3 I3 87.45(5) y
P3 Pd3 I3 98.796(17) y
C331 P3 Pd3 109.98(7) y
C341 P3 Pd3 118.36(8) y
C351 P3 Pd3 114.94(8) y
C401 Pd4 N4 82.05(8) y
C401 Pd4 P4 95.77(6) y
N4 Pd4 P4 168.13(5) y
C401 Pd4 I4 167.88(7) y
N4 Pd4 I4 87.77(5) y
P4 Pd4 I4 92.847(16) y
C431 P4 Pd4 108.49(8) y
C441 P4 Pd4 122.76(7) y
C451 P4 Pd4 113.26(7) y
C131 P1 C141 101.72(11) ?
C131 P1 C151 105.81(11) ?
C141 P1 C151 106.05(10) ?
C120 N1 C111 121.76(19) ?
C120 N1 Pd1 133.28(16) ?
C111 N1 Pd1 104.35(13) ?
C103 O103 C105 115.30(19) ?
C104 O104 C106 115.5(2) ?
C102 C101 C103 118.4(2) ?
C102 C101 Pd1 117.17(17) ?
C103 C101 Pd1 123.67(16) ?
C101 C102 C112 122.0(2) ?
C101 C102 C104 123.9(2) ?
C112 C102 C104 114.03(19) ?
O101 C103 O103 123.1(2) ?
O101 C103 C101 125.8(2) ?
O103 C103 C101 111.0(2) ?
O102 C104 O104 124.1(2) ?
O102 C104 C102 125.5(2) ?
O104 C104 C102 110.15(19) ?
C116 C111 C112 120.9(2) ?
C116 C111 N1 120.9(2) ?
C112 C111 N1 118.0(2) ?
C113 C112 C111 118.3(2) ?
C113 C112 C102 122.3(2) ?
C111 C112 C102 119.28(19) ?
C114 C113 C112 120.7(2) ?
C115 C114 C113 119.7(2) ?
C116 C115 C114 121.0(2) ?
C115 C116 C111 119.2(2) ?
N1 C120 C121 124.1(2) ?
C126 C121 C122 119.3(2) ?
C126 C121 C120 117.8(2) ?
C122 C121 C120 122.9(2) ?
C123 C122 C121 119.8(2) ?
C122 C123 C124 120.7(2) ?
C125 C124 C123 120.1(2) ?
C124 C125 C126 119.5(2) ?
C121 C126 C125 120.6(2) ?
C136 C131 C132 119.7(2) ?
C136 C131 P1 120.96(19) ?
C132 C131 P1 119.3(2) ?
C133 C132 C131 119.8(3) ?
C132 C133 C134 120.8(3) ?
C135 C134 C133 120.1(3) ?
C134 C135 C136 120.2(3) ?
C131 C136 C135 119.4(3) ?
C142 C141 C146 118.1(2) ?
C142 C141 P1 124.02(18) ?
C146 C141 P1 117.92(17) ?
C143 C142 C141 120.6(2) ?
C144 C143 C142 120.3(2) ?
C143 C144 C145 120.3(2) ?
C144 C145 C146 119.7(2) ?
C145 C146 C141 121.1(2) ?
C156 C151 C152 119.0(2) ?
C156 C151 P1 119.00(19) ?
C152 C151 P1 121.48(19) ?
C151 C152 C153 120.1(3) ?
C154 C153 C152 120.0(3) ?
C155 C154 C153 120.0(3) ?
C154 C155 C156 120.6(3) ?
C155 C156 C151 120.3(3) ?
C251 P2 C231 104.82(11) ?
C251 P2 C241 103.40(11) ?
C231 P2 C241 104.60(11) ?
C220 N2 C211 120.1(2) ?
C220 N2 Pd2 131.22(16) ?
C211 N2 Pd2 108.58(14) ?
C203 O203 C205 116.06(19) ?
C204 O204 C206 115.7(2) ?
C202 C201 C203 118.3(2) ?
C202 C201 Pd2 118.29(18) ?
C203 C201 Pd2 123.07(17) ?
C201 C202 C212 123.4(2) ?
C201 C202 C204 122.3(2) ?
C212 C202 C204 114.3(2) ?
O201 C203 O203 123.1(2) ?
O201 C203 C201 125.8(2) ?
O203 C203 C201 111.0(2) ?
O202 C204 O204 123.9(2) ?
O202 C204 C202 124.5(2) ?
O204 C204 C202 111.4(2) ?
C216 C211 C212 120.9(2) ?
C216 C211 N2 121.2(2) ?
C212 C211 N2 117.9(2) ?
C213 C212 C211 117.8(2) ?
C213 C212 C202 122.3(2) ?
C211 C212 C202 119.7(2) ?
C214 C213 C212 121.2(3) ?
C213 C214 C215 120.2(2) ?
C216 C215 C214 119.9(2) ?
C215 C216 C211 120.0(2) ?
N2 C220 C221 125.3(2) ?
C222 C221 C226 119.4(2) ?
C222 C221 C220 122.3(2) ?
C226 C221 C220 118.3(2) ?
C223 C222 C221 120.3(2) ?
C222 C223 C224 120.2(2) ?
C225 C224 C223 119.9(2) ?
C224 C225 C226 120.2(2) ?
C225 C226 C221 119.9(2) ?
C232 C231 C236 118.7(2) ?
C232 C231 P2 123.33(19) ?
C236 C231 P2 117.95(18) ?
C233 C232 C231 120.3(2) ?
C234 C233 C232 120.4(2) ?
C233 C234 C235 119.9(3) ?
C236 C235 C234 120.1(3) ?
C235 C236 C231 120.7(2) ?
C246 C241 C242 118.6(2) ?
C246 C241 P2 119.81(19) ?
C242 C241 P2 121.5(2) ?
C243 C242 C241 120.5(3) ?
C244 C243 C242 120.3(3) ?
C243 C244 C245 120.5(3) ?
C244 C245 C246 119.3(3) ?
C241 C246 C245 120.8(3) ?
C256 C251 C252 118.8(2) ?
C256 C251 P2 119.33(18) ?
C252 C251 P2 121.85(18) ?
C253 C252 C251 120.6(2) ?
C254 C253 C252 120.2(2) ?
C253 C254 C255 119.8(2) ?
C254 C255 C256 120.3(2) ?
C251 C256 C255 120.3(2) ?
C351 P3 C331 109.27(11) ?
C351 P3 C341 99.55(11) ?
C331 P3 C341 103.71(11) ?
C320 N3 C311 121.50(19) ?
C320 N3 Pd3 131.99(15) ?
C311 N3 Pd3 106.26(13) ?
C303 O303 C305 115.7(2) ?
C304 O304 C306 115.1(2) ?
C302 C301 C303 117.8(2) ?
C302 C301 Pd3 117.13(18) ?
C303 C301 Pd3 124.91(16) ?
C301 C302 C312 122.8(2) ?
C301 C302 C304 122.2(2) ?
C312 C302 C304 114.99(19) ?
O301 C303 O303 123.1(2) ?
O301 C303 C301 125.3(2) ?
O303 C303 C301 111.6(2) ?
O302 C304 O304 124.1(2) ?
O302 C304 C302 124.6(2) ?
O304 C304 C302 111.19(19) ?
C316 C311 C312 121.2(2) ?
C316 C311 N3 121.1(2) ?
C312 C311 N3 117.6(2) ?
C313 C312 C311 118.2(2) ?
C313 C312 C302 122.1(2) ?
C311 C312 C302 119.61(19) ?
C314 C313 C312 120.5(2) ?
C315 C314 C313 120.3(2) ?
C314 C315 C316 120.3(2) ?
C311 C316 C315 119.4(2) ?
N3 C320 C321 124.1(2) ?
C322 C321 C326 119.1(2) ?
C322 C321 C320 122.4(2) ?
C326 C321 C320 118.5(2) ?
C323 C322 C321 120.0(2) ?
C322 C323 C324 120.4(2) ?
C325 C324 C323 120.0(2) ?
C326 C325 C324 120.0(2) ?
C325 C326 C321 120.4(2) ?
C332 C331 C336 118.8(2) ?
C332 C331 P3 124.80(19) ?
C336 C331 P3 116.36(18) ?
C331 C332 C333 119.9(2) ?
C334 C333 C332 120.5(3) ?
C333 C334 C335 120.0(3) ?
C334 C335 C336 120.0(3) ?
C335 C336 C331 120.7(2) ?
C346 C341 C342 118.5(2) ?
C346 C341 P3 117.88(18) ?
C342 C341 P3 123.5(2) ?
C343 C342 C341 120.5(3) ?
C344 C343 C342 119.9(3) ?
C343 C344 C345 120.3(3) ?
C344 C345 C346 119.8(3) ?
C345 C346 C341 120.9(3) ?
C352 C351 C356 118.8(2) ?
C352 C351 P3 121.00(19) ?
C356 C351 P3 119.65(18) ?
C353 C352 C351 120.7(3) ?
C354 C353 C352 119.9(3) ?
C355 C354 C353 120.0(2) ?
C354 C355 C356 120.6(3) ?
C355 C356 C351 119.9(2) ?
C431 P4 C451 107.73(10) ?
C431 P4 C441 100.63(10) ?
C451 P4 C441 102.56(10) ?
C420 N4 C411 121.34(19) ?
C420 N4 Pd4 133.17(16) ?
C411 N4 Pd4 105.17(13) ?
C403 O403 C405 112.4(2) ?
C404 O404 C406 114.91(19) ?
C402 C401 C403 117.9(2) ?
C402 C401 Pd4 117.27(18) ?
C403 C401 Pd4 124.25(18) ?
C401 C402 C412 122.5(2) ?
C401 C402 C404 123.7(2) ?
C412 C402 C404 113.8(2) ?
O401 C403 O403 122.4(2) ?
O401 C403 C401 125.5(3) ?
O403 C403 C401 112.1(2) ?
O402 C404 O404 124.7(2) ?
O402 C404 C402 124.3(2) ?
O404 C404 C402 110.68(19) ?
C416 C411 C412 121.1(2) ?
C416 C411 N4 121.0(2) ?
C412 C411 N4 117.8(2) ?
C413 C412 C411 117.8(2) ?
C413 C412 C402 122.6(2) ?
C411 C412 C402 119.5(2) ?
C414 C413 C412 120.9(2) ?
C413 C414 C415 120.4(2) ?
C416 C415 C414 120.1(2) ?
C411 C416 C415 119.7(2) ?
N4 C420 C421 124.6(2) ?
C422 C421 C426 119.4(2) ?
C422 C421 C420 122.6(2) ?
C426 C421 C420 118.0(2) ?
C423 C422 C421 120.0(2) ?
C424 C423 C422 120.2(2) ?
C425 C424 C423 120.2(2) ?
C424 C425 C426 120.0(2) ?
C425 C426 C421 120.3(2) ?
C436 C431 C432 119.2(2) ?
C436 C431 P4 120.24(17) ?
C432 C431 P4 120.33(18) ?
C433 C432 C431 119.9(2) ?
C434 C433 C432 120.3(2) ?
C435 C434 C433 120.2(2) ?
C434 C435 C436 120.2(2) ?
C435 C436 C431 120.2(2) ?
C446 C441 C442 118.0(2) ?
C446 C441 P4 118.89(17) ?
C442 C441 P4 122.91(18) ?
C443 C442 C441 120.6(2) ?
C444 C443 C442 120.3(2) ?
C443 C444 C445 120.3(2) ?
C444 C445 C446 119.6(2) ?
C445 C446 C441 121.1(2) ?
C452 C451 C456 118.9(2) ?
C452 C451 P4 123.89(18) ?
C456 C451 P4 117.23(18) ?
C453 C452 C451 121.0(2) ?
C454 C453 C452 119.7(2) ?
C455 C454 C453 119.9(2) ?
C454 C455 C456 120.3(2) ?
C455 C456 C451 120.2(2) ?
O103 C105 H10A 109.5 ?
O103 C105 H10B 109.5 ?
H10A C105 H10B 109.5 ?
O103 C105 H10C 109.5 ?
H10A C105 H10C 109.5 ?
H10B C105 H10C 109.5 ?
O104 C106 H10D 109.5 ?
O104 C106 H10E 109.5 ?
H10D C106 H10E 109.5 ?
O104 C106 H10F 109.5 ?
H10D C106 H10F 109.5 ?
H10E C106 H10F 109.5 ?
C114 C113 H113 119.6 ?
C112 C113 H113 119.6 ?
C115 C114 H114 120.1 ?
C113 C114 H114 120.1 ?
C116 C115 H115 119.5 ?
C114 C115 H115 119.5 ?
C115 C116 H116 120.4 ?
C111 C116 H116 120.4 ?
N1 C120 H120 117.9 ?
C121 C120 H120 117.9 ?
C123 C122 H122 120.1 ?
C121 C122 H122 120.1 ?
C122 C123 H123 119.6 ?
C124 C123 H123 119.6 ?
C125 C124 H124 119.9 ?
C123 C124 H124 119.9 ?
C124 C125 H125 120.2 ?
C126 C125 H125 120.2 ?
C121 C126 H126 119.7 ?
C125 C126 H126 119.7 ?
C133 C132 H132 120.1 ?
C131 C132 H132 120.1 ?
C132 C133 H133 119.6 ?
C134 C133 H133 119.6 ?
C135 C134 H134 119.9 ?
C133 C134 H134 119.9 ?
C134 C135 H135 119.9 ?
C136 C135 H135 119.9 ?
C131 C136 H136 120.3 ?
C135 C136 H136 120.3 ?
C143 C142 H142 119.7 ?
C141 C142 H142 119.7 ?
C144 C143 H143 119.8 ?
C142 C143 H143 119.8 ?
C143 C144 H144 119.9 ?
C145 C144 H144 119.9 ?
C144 C145 H145 120.2 ?
C146 C145 H145 120.2 ?
C145 C146 H146 119.5 ?
C141 C146 H146 119.5 ?
C151 C152 H152 119.9 ?
C153 C152 H152 119.9 ?
C154 C153 H153 120.0 ?
C152 C153 H153 120.0 ?
C155 C154 H154 120.0 ?
C153 C154 H154 120.0 ?
C154 C155 H155 119.7 ?
C156 C155 H155 119.7 ?
C155 C156 H156 119.8 ?
C151 C156 H156 119.8 ?
O203 C205 H20A 109.5 ?
O203 C205 H20B 109.5 ?
H20A C205 H20B 109.5 ?
O203 C205 H20C 109.5 ?
H20A C205 H20C 109.5 ?
H20B C205 H20C 109.5 ?
O204 C206 H20D 109.5 ?
O204 C206 H20E 109.5 ?
H20D C206 H20E 109.5 ?
O204 C206 H20F 109.5 ?
H20D C206 H20F 109.5 ?
H20E C206 H20F 109.5 ?
C214 C213 H213 119.4 ?
C212 C213 H213 119.4 ?
C213 C214 H214 119.9 ?
C215 C214 H214 119.9 ?
C216 C215 H215 120.1 ?
C214 C215 H215 120.1 ?
C215 C216 H216 120.0 ?
C211 C216 H216 120.0 ?
N2 C220 H220 117.3 ?
C221 C220 H220 117.3 ?
C223 C222 H222 119.8 ?
C221 C222 H222 119.8 ?
C222 C223 H223 119.9 ?
C224 C223 H223 119.9 ?
C225 C224 H224 120.1 ?
C223 C224 H224 120.1 ?
C224 C225 H225 119.9 ?
C226 C225 H225 119.9 ?
C225 C226 H226 120.1 ?
C221 C226 H226 120.1 ?
C233 C232 H232 119.8 ?
C231 C232 H232 119.8 ?
C234 C233 H233 119.8 ?
C232 C233 H233 119.8 ?
C233 C234 H234 120.1 ?
C235 C234 H234 120.1 ?
C236 C235 H235 120.0 ?
C234 C235 H235 120.0 ?
C235 C236 H236 119.7 ?
C231 C236 H236 119.7 ?
C243 C242 H242 119.8 ?
C241 C242 H242 119.8 ?
C244 C243 H243 119.9 ?
C242 C243 H243 119.9 ?
C243 C244 H244 119.8 ?
C245 C244 H244 119.8 ?
C244 C245 H245 120.3 ?
C246 C245 H245 120.3 ?
C241 C246 H246 119.6 ?
C245 C246 H246 119.6 ?
C253 C252 H252 119.7 ?
C251 C252 H252 119.7 ?
C254 C253 H253 119.9 ?
C252 C253 H253 119.9 ?
C253 C254 H254 120.1 ?
C255 C254 H254 120.1 ?
C254 C255 H255 119.8 ?
C256 C255 H255 119.8 ?
C251 C256 H256 119.8 ?
C255 C256 H256 119.8 ?
O303 C305 H30A 109.5 ?
O303 C305 H30B 109.5 ?
H30A C305 H30B 109.5 ?
O303 C305 H30C 109.5 ?
H30A C305 H30C 109.5 ?
H30B C305 H30C 109.5 ?
O304 C306 H30D 109.5 ?
O304 C306 H30E 109.5 ?
H30D C306 H30E 109.5 ?
O304 C306 H30F 109.5 ?
H30D C306 H30F 109.5 ?
H30E C306 H30F 109.5 ?
C314 C313 H313 119.7 ?
C312 C313 H313 119.7 ?
C315 C314 H314 119.8 ?
C313 C314 H314 119.8 ?
C314 C315 H315 119.8 ?
C316 C315 H315 119.8 ?
C311 C316 H316 120.3 ?
C315 C316 H316 120.3 ?
N3 C320 H320 118.0 ?
C321 C320 H320 118.0 ?
C323 C322 H322 120.0 ?
C321 C322 H322 120.0 ?
C322 C323 H323 119.8 ?
C324 C323 H323 119.8 ?
C325 C324 H324 120.0 ?
C323 C324 H324 120.0 ?
C326 C325 H325 120.0 ?
C324 C325 H325 120.0 ?
C325 C326 H326 119.8 ?
C321 C326 H326 119.8 ?
C331 C332 H332 120.0 ?
C333 C332 H332 120.0 ?
C334 C333 H333 119.7 ?
C332 C333 H333 119.7 ?
C333 C334 H334 120.0 ?
C335 C334 H334 120.0 ?
C334 C335 H335 120.0 ?
C336 C335 H335 120.0 ?
C335 C336 H336 119.6 ?
C331 C336 H336 119.6 ?
C343 C342 H342 119.8 ?
C341 C342 H342 119.8 ?
C344 C343 H343 120.1 ?
C342 C343 H343 120.1 ?
C343 C344 H344 119.8 ?
C345 C344 H344 119.8 ?
C344 C345 H345 120.1 ?
C346 C345 H345 120.1 ?
C345 C346 H346 119.5 ?
C341 C346 H346 119.5 ?
C353 C352 H352 119.6 ?
C351 C352 H352 119.6 ?
C354 C353 H353 120.0 ?
C352 C353 H353 120.0 ?
C355 C354 H354 120.0 ?
C353 C354 H354 120.0 ?
C354 C355 H355 119.7 ?
C356 C355 H355 119.7 ?
C355 C356 H356 120.1 ?
C351 C356 H356 120.1 ?
O403 C405 H40A 109.5 ?
O403 C405 H40B 109.5 ?
H40A C405 H40B 109.5 ?
O403 C405 H40C 109.5 ?
H40A C405 H40C 109.5 ?
H40B C405 H40C 109.5 ?
O404 C406 H40D 109.5 ?
O404 C406 H40E 109.5 ?
H40D C406 H40E 109.5 ?
O404 C406 H40F 109.5 ?
H40D C406 H40F 109.5 ?
H40E C406 H40F 109.5 ?
C414 C413 H413 119.6 ?
C412 C413 H413 119.6 ?
C413 C414 H414 119.8 ?
C415 C414 H414 119.8 ?
C416 C415 H415 120.0 ?
C414 C415 H415 120.0 ?
C411 C416 H416 120.1 ?
C415 C416 H416 120.1 ?
N4 C420 H420 117.7 ?
C421 C420 H420 117.7 ?
C423 C422 H422 120.0 ?
C421 C422 H422 120.0 ?
C424 C423 H423 119.9 ?
C422 C423 H423 119.9 ?
C425 C424 H424 119.9 ?
C423 C424 H424 119.9 ?
C424 C425 H425 120.0 ?
C426 C425 H425 120.0 ?
C425 C426 H426 119.8 ?
C421 C426 H426 119.8 ?
C433 C432 H432 120.0 ?
C431 C432 H432 120.0 ?
C434 C433 H433 119.9 ?
C432 C433 H433 119.9 ?
C435 C434 H434 119.9 ?
C433 C434 H434 119.9 ?
C434 C435 H435 119.9 ?
C436 C435 H435 119.9 ?
C435 C436 H436 119.9 ?
C431 C436 H436 119.9 ?
C443 C442 H442 119.7 ?
C441 C442 H442 119.7 ?
C444 C443 H443 119.8 ?
C442 C443 H443 119.8 ?
C443 C444 H444 119.8 ?
C445 C444 H444 119.8 ?
C444 C445 H445 120.2 ?
C446 C445 H445 120.2 ?
C445 C446 H446 119.4 ?
C441 C446 H446 119.4 ?
C453 C452 H452 119.5 ?
C451 C452 H452 119.5 ?
C454 C453 H453 120.1 ?
C452 C453 H453 120.1 ?
C455 C454 H454 120.1 ?
C453 C454 H454 120.1 ?
C454 C455 H455 119.8 ?
C456 C455 H455 119.8 ?
C455 C456 H456 119.9 ?
C451 C456 H456 119.9 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Pd1 C101 2.019(2) y
Pd1 N1 2.0744(18) y
Pd1 P1 2.2524(6) y
Pd1 I1 2.6716(3) y
C101 C102 1.338(3) y
Pd2 C201 2.020(2) y
Pd2 N2 2.0813(19) y
Pd2 P2 2.2833(6) y
Pd2 I2 2.6683(3) y
C201 C202 1.346(3) y
Pd3 C301 2.023(2) y
Pd3 N3 2.0727(17) y
Pd3 P3 2.2700(6) y
Pd3 I3 2.6595(3) y
C301 C302 1.344(3) y
Pd4 C401 2.024(2) y
Pd4 N4 2.0654(18) y
Pd4 P4 2.2660(6) y
Pd4 I4 2.6877(3) y
C401 C402 1.347(3) y
P1 C131 1.813(2) ?
P1 C141 1.820(2) ?
P1 C151 1.825(2) ?
N1 C120 1.280(3) ?
N1 C111 1.433(3) ?
O101 C103 1.211(3) ?
O102 C104 1.200(3) ?
O103 C103 1.348(3) ?
O103 C105 1.448(3) ?
O104 C104 1.343(3) ?
O104 C106 1.443(3) ?
C101 C103 1.492(3) ?
C102 C112 1.486(3) ?
C102 C104 1.506(3) ?
C111 C116 1.392(3) ?
C111 C112 1.410(3) ?
C112 C113 1.396(3) ?
C113 C114 1.392(3) ?
C114 C115 1.386(3) ?
C115 C116 1.384(3) ?
C120 C121 1.464(3) ?
C121 C126 1.392(3) ?
C121 C122 1.397(3) ?
C122 C123 1.384(3) ?
C123 C124 1.384(3) ?
C124 C125 1.384(4) ?
C125 C126 1.394(3) ?
C131 C136 1.381(3) ?
C131 C132 1.406(3) ?
C132 C133 1.365(4) ?
C133 C134 1.377(5) ?
C134 C135 1.374(5) ?
C135 C136 1.400(4) ?
C141 C142 1.393(3) ?
C141 C146 1.403(3) ?
C142 C143 1.391(3) ?
C143 C144 1.374(3) ?
C144 C145 1.380(3) ?
C145 C146 1.386(3) ?
C151 C156 1.393(3) ?
C151 C152 1.394(3) ?
C152 C153 1.394(3) ?
C153 C154 1.384(4) ?
C154 C155 1.373(4) ?
C155 C156 1.384(3) ?
P2 C251 1.815(2) ?
P2 C231 1.825(2) ?
P2 C241 1.829(2) ?
N2 C220 1.286(3) ?
N2 C211 1.431(3) ?
O201 C203 1.208(3) ?
O202 C204 1.205(3) ?
O203 C203 1.347(3) ?
O203 C205 1.451(3) ?
O204 C204 1.341(3) ?
O204 C206 1.442(3) ?
C201 C203 1.489(3) ?
C202 C212 1.487(3) ?
C202 C204 1.504(3) ?
C211 C216 1.388(3) ?
C211 C212 1.404(3) ?
C212 C213 1.401(3) ?
C213 C214 1.376(4) ?
C214 C215 1.388(4) ?
C215 C216 1.384(3) ?
C220 C221 1.462(3) ?
C221 C222 1.395(3) ?
C221 C226 1.398(3) ?
C222 C223 1.380(3) ?
C223 C224 1.390(3) ?
C224 C225 1.387(3) ?
C225 C226 1.389(3) ?
C231 C232 1.392(3) ?
C231 C236 1.401(3) ?
C232 C233 1.391(3) ?
C233 C234 1.380(4) ?
C234 C235 1.387(4) ?
C235 C236 1.382(4) ?
C241 C246 1.389(4) ?
C241 C242 1.395(3) ?
C242 C243 1.384(4) ?
C243 C244 1.370(4) ?
C244 C245 1.388(4) ?
C245 C246 1.392(4) ?
C251 C256 1.386(3) ?
C251 C252 1.401(3) ?
C252 C253 1.382(3) ?
C253 C254 1.382(4) ?
C254 C255 1.382(4) ?
C255 C256 1.393(3) ?
P3 C351 1.815(2) ?
P3 C331 1.818(2) ?
P3 C341 1.829(2) ?
N3 C320 1.276(3) ?
N3 C311 1.436(3) ?
O301 C303 1.201(3) ?
O302 C304 1.201(3) ?
O303 C303 1.334(3) ?
O303 C305 1.443(3) ?
O304 C304 1.342(3) ?
O304 C306 1.444(3) ?
C301 C303 1.488(3) ?
C302 C312 1.484(3) ?
C302 C304 1.506(3) ?
C311 C316 1.385(3) ?
C311 C312 1.406(3) ?
C312 C313 1.401(3) ?
C313 C314 1.389(3) ?
C314 C315 1.381(4) ?
C315 C316 1.394(3) ?
C320 C321 1.470(3) ?
C321 C322 1.396(3) ?
C321 C326 1.399(3) ?
C322 C323 1.380(3) ?
C323 C324 1.387(3) ?
C324 C325 1.383(4) ?
C325 C326 1.383(3) ?
C331 C332 1.392(3) ?
C331 C336 1.402(3) ?
C332 C333 1.399(4) ?
C333 C334 1.377(4) ?
C334 C335 1.384(4) ?
C335 C336 1.385(3) ?
C341 C346 1.388(3) ?
C341 C342 1.395(3) ?
C342 C343 1.395(4) ?
C343 C344 1.375(4) ?
C344 C345 1.383(4) ?
C345 C346 1.387(3) ?
C351 C352 1.394(3) ?
C351 C356 1.397(3) ?
C352 C353 1.381(3) ?
C353 C354 1.379(4) ?
C354 C355 1.376(4) ?
C355 C356 1.385(3) ?
P4 C431 1.822(2) ?
P4 C451 1.823(2) ?
P4 C441 1.827(2) ?
N4 C420 1.271(3) ?
N4 C411 1.438(3) ?
O401 C403 1.213(3) ?
O402 C404 1.200(3) ?
O403 C403 1.333(3) ?
O403 C405 1.445(3) ?
O404 C404 1.329(3) ?
O404 C406 1.450(3) ?
C401 C403 1.478(3) ?
C402 C412 1.480(3) ?
C402 C404 1.517(3) ?
C411 C416 1.382(3) ?
C411 C412 1.411(3) ?
C412 C413 1.404(3) ?
C413 C414 1.376(4) ?
C414 C415 1.389(4) ?
C415 C416 1.388(3) ?
C420 C421 1.463(3) ?
C421 C422 1.396(3) ?
C421 C426 1.397(3) ?
C422 C423 1.389(3) ?
C423 C424 1.386(4) ?
C424 C425 1.386(4) ?
C425 C426 1.387(3) ?
C431 C436 1.391(3) ?
C431 C432 1.399(3) ?
C432 C433 1.384(3) ?
C433 C434 1.381(3) ?
C434 C435 1.376(3) ?
C435 C436 1.388(3) ?
C441 C446 1.397(3) ?
C441 C442 1.399(3) ?
C442 C443 1.392(3) ?
C443 C444 1.370(3) ?
C444 C445 1.386(3) ?
C445 C446 1.389(3) ?
C451 C452 1.388(3) ?
C451 C456 1.393(3) ?
C452 C453 1.387(3) ?
C453 C454 1.384(3) ?
C454 C455 1.384(3) ?
C455 C456 1.389(3) ?
C105 H10A 0.9800 ?
C105 H10B 0.9800 ?
C105 H10C 0.9800 ?
C106 H10D 0.9800 ?
C106 H10E 0.9800 ?
C106 H10F 0.9800 ?
C113 H113 0.9500 ?
C114 H114 0.9500 ?
C115 H115 0.9500 ?
C116 H116 0.9500 ?
C120 H120 0.9500 ?
C122 H122 0.9500 ?
C123 H123 0.9500 ?
C124 H124 0.9500 ?
C125 H125 0.9500 ?
C126 H126 0.9500 ?
C132 H132 0.9500 ?
C133 H133 0.9500 ?
C134 H134 0.9500 ?
C135 H135 0.9500 ?
C136 H136 0.9500 ?
C142 H142 0.9500 ?
C143 H143 0.9500 ?
C144 H144 0.9500 ?
C145 H145 0.9500 ?
C146 H146 0.9500 ?
C152 H152 0.9500 ?
C153 H153 0.9500 ?
C154 H154 0.9500 ?
C155 H155 0.9500 ?
C156 H156 0.9500 ?
C205 H20A 0.9800 ?
C205 H20B 0.9800 ?
C205 H20C 0.9800 ?
C206 H20D 0.9800 ?
C206 H20E 0.9800 ?
C206 H20F 0.9800 ?
C213 H213 0.9500 ?
C214 H214 0.9500 ?
C215 H215 0.9500 ?
C216 H216 0.9500 ?
C220 H220 0.9500 ?
C222 H222 0.9500 ?
C223 H223 0.9500 ?
C224 H224 0.9500 ?
C225 H225 0.9500 ?
C226 H226 0.9500 ?
C232 H232 0.9500 ?
C233 H233 0.9500 ?
C234 H234 0.9500 ?
C235 H235 0.9500 ?
C236 H236 0.9500 ?
C242 H242 0.9500 ?
C243 H243 0.9500 ?
C244 H244 0.9500 ?
C245 H245 0.9500 ?
C246 H246 0.9500 ?
C252 H252 0.9500 ?
C253 H253 0.9500 ?
C254 H254 0.9500 ?
C255 H255 0.9500 ?
C256 H256 0.9500 ?
C305 H30A 0.9800 ?
C305 H30B 0.9800 ?
C305 H30C 0.9800 ?
C306 H30D 0.9800 ?
C306 H30E 0.9800 ?
C306 H30F 0.9800 ?
C313 H313 0.9500 ?
C314 H314 0.9500 ?
C315 H315 0.9500 ?
C316 H316 0.9500 ?
C320 H320 0.9500 ?
C322 H322 0.9500 ?
C323 H323 0.9500 ?
C324 H324 0.9500 ?
C325 H325 0.9500 ?
C326 H326 0.9500 ?
C332 H332 0.9500 ?
C333 H333 0.9500 ?
C334 H334 0.9500 ?
C335 H335 0.9500 ?
C336 H336 0.9500 ?
C342 H342 0.9500 ?
C343 H343 0.9500 ?
C344 H344 0.9500 ?
C345 H345 0.9500 ?
C346 H346 0.9500 ?
C352 H352 0.9500 ?
C353 H353 0.9500 ?
C354 H354 0.9500 ?
C355 H355 0.9500 ?
C356 H356 0.9500 ?
C405 H40A 0.9800 ?
C405 H40B 0.9800 ?
C405 H40C 0.9800 ?
C406 H40D 0.9800 ?
C406 H40E 0.9800 ?
C406 H40F 0.9800 ?
C413 H413 0.9500 ?
C414 H414 0.9500 ?
C415 H415 0.9500 ?
C416 H416 0.9500 ?
C420 H420 0.9500 ?
C422 H422 0.9500 ?
C423 H423 0.9500 ?
C424 H424 0.9500 ?
C425 H425 0.9500 ?
C426 H426 0.9500 ?
C432 H432 0.9500 ?
C433 H433 0.9500 ?
C434 H434 0.9500 ?
C435 H435 0.9500 ?
C436 H436 0.9500 ?
C442 H442 0.9500 ?
C443 H443 0.9500 ?
C444 H444 0.9500 ?
C445 H445 0.9500 ?
C446 H446 0.9500 ?
C452 H452 0.9500 ?
C453 H453 0.9500 ?
C454 H454 0.9500 ?
C455 H455 0.9500 ?
C456 H456 0.9500 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C154 H154 O401 4_666 0.95 2.44 3.325(3) 155.3
C254 H254 O402 4_666 0.95 2.49 3.334(3) 147.8
C313 H313 O302 3_566 0.95 2.42 3.170(3) 135.7
C354 H354 O102 4_565 0.95 2.59 3.536(3) 174.1
C454 H454 O301 4_565 0.95 2.45 3.088(3) 124.1
C133 H133 I3 4_566 0.95 2.99 3.805(3) 144.9
C444 H444 I1 4_465 0.95 2.99 3.780(2) 141.2
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
I1 Pd1 P1 C131 -87.82(8) y
I1 Pd1 P1 C141 155.74(9) y
I1 Pd1 P1 C151 29.24(9) y
Pd1 P1 C131 C132 -174.63(19) y
Pd1 P1 C141 C142 -111.48(19) y
Pd1 P1 C151 C152 -110.40(18) y
C102 C101 C103 O101 17.2(3) y
C101 C102 C104 O102 -95.5(3) y
I2 Pd2 P2 C231 -165.59(9) y
I2 Pd2 P2 C241 -43.87(9) y
I2 Pd2 P2 C251 74.91(9) y
Pd2 P2 C231 C232 -128.6(2) y
Pd2 P2 C241 C242 -93.2(2) y
Pd2 P2 C251 C252 -169.81(19) y
C202 C201 C203 O201 17.3(4) y
C201 C202 C204 O202 -97.0(3) y
I3 Pd3 P3 C331 -148.06(8) y
I3 Pd3 P3 C341 -29.18(9) y
I3 Pd3 P3 C351 88.14(9) y
Pd3 P3 C331 C332 -125.79(19) y
Pd3 P3 C341 C342 -108.0(2) y
Pd3 P3 C351 C352 -179.46(19) y
C302 C301 C303 O301 13.1(4) y
C301 C302 C304 O302 -94.4(3) y
I4 Pd4 P4 C431 -80.69(8) y
I4 Pd4 P4 C441 162.79(9) y
I4 Pd4 P4 C451 38.86(8) y
Pd4 P4 C431 C432 -174.12(17) y
Pd4 P4 C441 C442 -129.76(17) y
Pd4 P4 C451 C452 -113.42(18) y
C402 C401 C403 O401 9.4(4) y
C401 C402 C404 O402 -90.4(3) y
C101 Pd1 P1 C131 83.85(10) ?
C101 Pd1 P1 C141 -32.59(11) ?
C101 Pd1 P1 C151 -159.09(11) ?
C101 Pd1 N1 C120 116.1(2) ?
I1 Pd1 N1 C120 -70.2(2) ?
C101 Pd1 N1 C111 -73.15(15) ?
I1 Pd1 N1 C111 100.56(13) ?
N1 Pd1 C101 C102 48.52(17) ?
P1 Pd1 C101 C102 -117.91(17) ?
N1 Pd1 C101 C103 -121.01(18) ?
P1 Pd1 C101 C103 72.56(17) ?
C103 C101 C102 C112 167.51(19) ?
Pd1 C101 C102 C112 -2.6(3) ?
C103 C101 C102 C104 -9.0(3) ?
Pd1 C101 C102 C104 -179.13(16) ?
C105 O103 C103 O101 0.5(3) ?
C105 O103 C103 C101 177.49(19) ?
Pd1 C101 C103 O101 -173.42(18) ?
C102 C101 C103 O103 -159.73(19) ?
Pd1 C101 C103 O103 9.7(3) ?
C106 O104 C104 O102 5.3(4) ?
C106 O104 C104 C102 179.5(2) ?
C112 C102 C104 O102 87.7(3) ?
C101 C102 C104 O104 90.4(3) ?
C112 C102 C104 O104 -86.4(2) ?
C120 N1 C111 C116 53.0(3) ?
Pd1 N1 C111 C116 -119.08(19) ?
C120 N1 C111 C112 -132.1(2) ?
Pd1 N1 C111 C112 55.8(2) ?
C116 C111 C112 C113 -1.7(3) ?
N1 C111 C112 C113 -176.57(19) ?
C116 C111 C112 C102 -179.5(2) ?
N1 C111 C112 C102 5.6(3) ?
C101 C102 C112 C113 143.1(2) ?
C104 C102 C112 C113 -40.0(3) ?
C101 C102 C112 C111 -39.1(3) ?
C104 C102 C112 C111 137.7(2) ?
C111 C112 C113 C114 2.5(3) ?
C102 C112 C113 C114 -179.8(2) ?
C112 C113 C114 C115 -1.1(4) ?
C113 C114 C115 C116 -1.1(4) ?
C114 C115 C116 C111 1.8(4) ?
C112 C111 C116 C115 -0.4(3) ?
N1 C111 C116 C115 174.3(2) ?
C111 N1 C120 C121 -178.9(2) ?
Pd1 N1 C120 C121 -9.4(4) ?
N1 C120 C121 C126 163.8(2) ?
N1 C120 C121 C122 -16.3(4) ?
C126 C121 C122 C123 -0.9(4) ?
C120 C121 C122 C123 179.2(2) ?
C121 C122 C123 C124 0.1(4) ?
C122 C123 C124 C125 0.6(4) ?
C123 C124 C125 C126 -0.4(4) ?
C122 C121 C126 C125 1.0(4) ?
C120 C121 C126 C125 -179.0(2) ?
C124 C125 C126 C121 -0.4(4) ?
C141 P1 C131 C136 133.9(2) ?
C151 P1 C131 C136 -115.5(2) ?
Pd1 P1 C131 C136 6.0(2) ?
C141 P1 C131 C132 -46.8(2) ?
C151 P1 C131 C132 63.8(2) ?
C136 C131 C132 C133 1.9(4) ?
P1 C131 C132 C133 -177.5(2) ?
C131 C132 C133 C134 -0.6(5) ?
C132 C133 C134 C135 -1.1(5) ?
C133 C134 C135 C136 1.5(5) ?
C132 C131 C136 C135 -1.5(4) ?
P1 C131 C136 C135 177.9(2) ?
C134 C135 C136 C131 -0.2(4) ?
C131 P1 C141 C142 128.6(2) ?
C151 P1 C141 C142 18.1(2) ?
C131 P1 C141 C146 -51.6(2) ?
C151 P1 C141 C146 -162.04(18) ?
Pd1 P1 C141 C146 68.34(19) ?
C146 C141 C142 C143 -0.2(3) ?
P1 C141 C142 C143 179.60(19) ?
C141 C142 C143 C144 0.4(4) ?
C142 C143 C144 C145 0.1(4) ?
C143 C144 C145 C146 -0.7(4) ?
C144 C145 C146 C141 1.0(4) ?
C142 C141 C146 C145 -0.5(3) ?
P1 C141 C146 C145 179.70(18) ?
C131 P1 C151 C156 179.72(19) ?
C141 P1 C151 C156 -72.8(2) ?
Pd1 P1 C151 C156 61.0(2) ?
C131 P1 C151 C152 8.3(2) ?
C141 P1 C151 C152 115.8(2) ?
C156 C151 C152 C153 0.5(3) ?
P1 C151 C152 C153 171.91(19) ?
C151 C152 C153 C154 0.8(4) ?
C152 C153 C154 C155 -0.6(4) ?
C153 C154 C155 C156 -0.9(4) ?
C154 C155 C156 C151 2.1(4) ?
C152 C151 C156 C155 -2.0(3) ?
P1 C151 C156 C155 -173.56(19) ?
C201 Pd2 P2 C251 -110.11(11) ?
C201 Pd2 P2 C231 9.39(11) ?
C201 Pd2 P2 C241 131.12(11) ?
C201 Pd2 N2 C220 113.1(2) ?
I2 Pd2 N2 C220 -71.5(2) ?
C201 Pd2 N2 C211 -70.01(16) ?
I2 Pd2 N2 C211 105.35(14) ?
N2 Pd2 C201 C202 47.04(19) ?
P2 Pd2 C201 C202 -130.49(18) ?
N2 Pd2 C201 C203 -126.5(2) ?
P2 Pd2 C201 C203 55.93(19) ?
C203 C201 C202 C212 168.7(2) ?
Pd2 C201 C202 C212 -5.2(3) ?
C203 C201 C202 C204 -9.6(4) ?
Pd2 C201 C202 C204 176.49(18) ?
C205 O203 C203 O201 0.1(4) ?
C205 O203 C203 C201 178.6(2) ?
Pd2 C201 C203 O201 -169.1(2) ?
C202 C201 C203 O203 -161.2(2) ?
Pd2 C201 C203 O203 12.4(3) ?
C206 O204 C204 O202 11.8(4) ?
C206 O204 C204 C202 -172.5(2) ?
C201 C202 C204 O204 87.2(3) ?
C212 C202 C204 O202 84.6(3) ?
C212 C202 C204 O204 -91.2(2) ?
C220 N2 C211 C216 52.0(3) ?
Pd2 N2 C211 C216 -125.3(2) ?
C220 N2 C211 C212 -129.9(2) ?
Pd2 N2 C211 C212 52.8(2) ?
C216 C211 C212 C213 0.0(4) ?
N2 C211 C212 C213 -178.2(2) ?
C216 C211 C212 C202 -175.7(2) ?
N2 C211 C212 C202 6.1(3) ?
C201 C202 C212 C213 148.9(3) ?
C204 C202 C212 C213 -32.7(3) ?
C201 C202 C212 C211 -35.7(4) ?
C204 C202 C212 C211 142.8(2) ?
C211 C212 C213 C214 0.9(4) ?
C202 C212 C213 C214 176.4(2) ?
C212 C213 C214 C215 -1.5(4) ?
C213 C214 C215 C216 1.1(4) ?
C214 C215 C216 C211 -0.3(4) ?
C212 C211 C216 C215 -0.2(4) ?
N2 C211 C216 C215 177.9(2) ?
C211 N2 C220 C221 176.5(2) ?
Pd2 N2 C220 C221 -6.9(4) ?
N2 C220 C221 C222 -25.2(4) ?
N2 C220 C221 C226 157.5(2) ?
C226 C221 C222 C223 -1.3(4) ?
C220 C221 C222 C223 -178.6(2) ?
C221 C222 C223 C224 0.1(4) ?
C222 C223 C224 C225 0.4(4) ?
C223 C224 C225 C226 0.3(4) ?
C224 C225 C226 C221 -1.5(4) ?
C222 C221 C226 C225 2.0(4) ?
C220 C221 C226 C225 179.4(2) ?
C251 P2 C231 C232 -4.8(2) ?
C241 P2 C231 C232 103.7(2) ?
C251 P2 C231 C236 172.70(19) ?
C241 P2 C231 C236 -78.8(2) ?
Pd2 P2 C231 C236 48.9(2) ?
C236 C231 C232 C233 0.3(4) ?
P2 C231 C232 C233 177.8(2) ?
C231 C232 C233 C234 0.2(4) ?
C232 C233 C234 C235 -0.2(4) ?
C233 C234 C235 C236 -0.3(5) ?
C234 C235 C236 C231 0.8(4) ?
C232 C231 C236 C235 -0.8(4) ?
P2 C231 C236 C235 -178.4(2) ?
C251 P2 C241 C246 -40.6(2) ?
C231 P2 C241 C246 -150.1(2) ?
Pd2 P2 C241 C246 83.1(2) ?
C251 P2 C241 C242 143.1(2) ?
C231 P2 C241 C242 33.6(2) ?
C246 C241 C242 C243 -2.1(4) ?
P2 C241 C242 C243 174.2(2) ?
C241 C242 C243 C244 0.9(4) ?
C242 C243 C244 C245 0.9(4) ?
C243 C244 C245 C246 -1.5(4) ?
C242 C241 C246 C245 1.5(4) ?
P2 C241 C246 C245 -174.9(2) ?
C244 C245 C246 C241 0.3(4) ?
C231 P2 C251 C256 -111.6(2) ?
C241 P2 C251 C256 139.1(2) ?
Pd2 P2 C251 C256 13.2(2) ?
C231 P2 C251 C252 65.3(2) ?
C241 P2 C251 C252 -44.0(2) ?
C256 C251 C252 C253 2.3(4) ?
P2 C251 C252 C253 -174.7(2) ?
C251 C252 C253 C254 -0.6(4) ?
C252 C253 C254 C255 -1.0(5) ?
C253 C254 C255 C256 1.0(4) ?
C252 C251 C256 C255 -2.3(4) ?
P2 C251 C256 C255 174.7(2) ?
C254 C255 C256 C251 0.7(4) ?
C301 Pd3 P3 C351 -97.74(11) ?
C301 Pd3 P3 C331 26.05(11) ?
C301 Pd3 P3 C341 144.93(11) ?
C301 Pd3 N3 C320 113.6(2) ?
I3 Pd3 N3 C320 -71.0(2) ?
C301 Pd3 N3 C311 -72.26(15) ?
I3 Pd3 N3 C311 103.17(13) ?
N3 Pd3 C301 C302 48.12(17) ?
P3 Pd3 C301 C302 -124.85(17) ?
N3 Pd3 C301 C303 -127.22(19) ?
P3 Pd3 C301 C303 59.81(18) ?
C303 C301 C302 C312 171.96(19) ?
Pd3 C301 C302 C312 -3.7(3) ?
C303 C301 C302 C304 -8.9(3) ?
Pd3 C301 C302 C304 175.42(16) ?
C305 O303 C303 O301 0.2(4) ?
C305 O303 C303 C301 178.3(2) ?
Pd3 C301 C303 O301 -171.57(19) ?
C302 C301 C303 O303 -164.9(2) ?
Pd3 C301 C303 O303 10.4(3) ?
C306 O304 C304 O302 9.3(4) ?
C306 O304 C304 C302 -174.6(2) ?
C312 C302 C304 O302 84.8(3) ?
C301 C302 C304 O304 89.6(3) ?
C312 C302 C304 O304 -91.2(2) ?
C320 N3 C311 C316 53.4(3) ?
Pd3 N3 C311 C316 -121.49(19) ?
C320 N3 C311 C312 -130.6(2) ?
Pd3 N3 C311 C312 54.5(2) ?
C316 C311 C312 C313 -0.5(3) ?
N3 C311 C312 C313 -176.46(19) ?
C316 C311 C312 C302 -177.7(2) ?
N3 C311 C312 C302 6.4(3) ?
C301 C302 C312 C313 144.9(2) ?
C304 C302 C312 C313 -34.3(3) ?
C301 C302 C312 C311 -38.1(3) ?
C304 C302 C312 C311 142.7(2) ?
C311 C312 C313 C314 1.5(3) ?
C302 C312 C313 C314 178.6(2) ?
C312 C313 C314 C315 -1.7(4) ?
C313 C314 C315 C316 0.9(4) ?
C312 C311 C316 C315 -0.3(3) ?
N3 C311 C316 C315 175.5(2) ?
C314 C315 C316 C311 0.1(4) ?
C311 N3 C320 C321 178.4(2) ?
Pd3 N3 C320 C321 -8.2(4) ?
N3 C320 C321 C322 -25.2(4) ?
N3 C320 C321 C326 156.9(2) ?
C326 C321 C322 C323 -1.0(3) ?
C320 C321 C322 C323 -178.9(2) ?
C321 C322 C323 C324 0.1(4) ?
C322 C323 C324 C325 0.3(4) ?
C323 C324 C325 C326 0.2(4) ?
C324 C325 C326 C321 -1.1(4) ?
C322 C321 C326 C325 1.5(4) ?
C320 C321 C326 C325 179.4(2) ?
C351 P3 C331 C332 1.2(2) ?
C341 P3 C331 C332 106.7(2) ?
C351 P3 C331 C336 178.64(17) ?
C341 P3 C331 C336 -75.92(19) ?
Pd3 P3 C331 C336 51.60(19) ?
C336 C331 C332 C333 0.5(3) ?
P3 C331 C332 C333 177.86(19) ?
C331 C332 C333 C334 0.2(4) ?
C332 C333 C334 C335 -0.4(4) ?
C333 C334 C335 C336 -0.1(4) ?
C334 C335 C336 C331 0.9(4) ?
C332 C331 C336 C335 -1.0(4) ?
P3 C331 C336 C335 -178.59(19) ?
C351 P3 C341 C346 -50.8(2) ?
C331 P3 C341 C346 -163.4(2) ?
Pd3 P3 C341 C346 74.5(2) ?
C351 P3 C341 C342 126.7(2) ?
C331 P3 C341 C342 14.1(2) ?
C346 C341 C342 C343 -2.5(4) ?
P3 C341 C342 C343 -179.9(2) ?
C341 C342 C343 C344 0.7(4) ?
C342 C343 C344 C345 1.7(4) ?
C343 C344 C345 C346 -2.2(4) ?
C344 C345 C346 C341 0.4(4) ?
C342 C341 C346 C345 1.9(4) ?
P3 C341 C346 C345 179.5(2) ?
C331 P3 C351 C352 56.4(2) ?
C341 P3 C351 C352 -51.9(2) ?
C331 P3 C351 C356 -132.2(2) ?
C341 P3 C351 C356 119.5(2) ?
Pd3 P3 C351 C356 -8.0(2) ?
C356 C351 C352 C353 1.2(4) ?
P3 C351 C352 C353 172.7(2) ?
C351 C352 C353 C354 -1.0(4) ?
C352 C353 C354 C355 0.4(4) ?
C353 C354 C355 C356 0.0(4) ?
C354 C355 C356 C351 0.2(4) ?
C352 C351 C356 C355 -0.8(4) ?
P3 C351 C356 C355 -172.4(2) ?
C401 Pd4 P4 C431 90.78(10) ?
C401 Pd4 P4 C451 -149.67(11) ?
C401 Pd4 P4 C441 -25.74(11) ?
C401 Pd4 N4 C420 113.8(2) ?
I4 Pd4 N4 C420 -72.8(2) ?
C401 Pd4 N4 C411 -72.87(15) ?
I4 Pd4 N4 C411 100.54(13) ?
N4 Pd4 C401 C402 48.20(17) ?
P4 Pd4 C401 C402 -120.04(17) ?
N4 Pd4 C401 C403 -122.63(19) ?
P4 Pd4 C401 C403 69.13(19) ?
C403 C401 C402 C412 168.1(2) ?
Pd4 C401 C402 C412 -3.3(3) ?
C403 C401 C402 C404 -10.1(3) ?
Pd4 C401 C402 C404 178.52(16) ?
C405 O403 C403 O401 6.8(4) ?
C405 O403 C403 C401 -175.1(2) ?
Pd4 C401 C403 O401 -179.8(2) ?
C402 C401 C403 O403 -168.6(2) ?
Pd4 C401 C403 O403 2.2(3) ?
C406 O404 C404 O402 5.6(4) ?
C406 O404 C404 C402 179.5(2) ?
C401 C402 C404 O404 95.6(3) ?
C412 C402 C404 O404 -82.7(2) ?
C420 N4 C411 C416 54.6(3) ?
Pd4 N4 C411 C416 -119.75(19) ?
C420 N4 C411 C412 -129.1(2) ?
Pd4 N4 C411 C412 56.6(2) ?
C416 C411 C412 C413 -2.6(3) ?
N4 C411 C412 C413 -178.87(19) ?
C416 C411 C412 C402 -179.5(2) ?
N4 C411 C412 C402 4.2(3) ?
C401 C402 C412 C413 146.1(2) ?
C404 C402 C412 C413 -35.6(3) ?
C401 C402 C412 C411 -37.2(3) ?
C404 C402 C412 C411 141.2(2) ?
C411 C412 C413 C414 3.1(3) ?
C402 C412 C413 C414 179.9(2) ?
C412 C413 C414 C415 -1.5(4) ?
C412 C402 C404 O402 91.3(3) ?
C413 C414 C415 C416 -0.7(4) ?
C412 C411 C416 C415 0.5(3) ?
N4 C411 C416 C415 176.6(2) ?
C414 C415 C416 C411 1.2(3) ?
C411 N4 C420 C421 178.8(2) ?
Pd4 N4 C420 C421 -8.7(4) ?
N4 C420 C421 C422 -19.1(4) ?
N4 C420 C421 C426 162.6(2) ?
C426 C421 C422 C423 -0.5(4) ?
C420 C421 C422 C423 -178.8(2) ?
C421 C422 C423 C424 0.0(4) ?
C422 C423 C424 C425 0.2(4) ?
C423 C424 C425 C426 0.2(4) ?
C424 C425 C426 C421 -0.7(4) ?
C422 C421 C426 C425 0.8(4) ?
C420 C421 C426 C425 179.2(2) ?
C451 P4 C431 C436 -122.4(2) ?
C441 P4 C431 C436 130.6(2) ?
Pd4 P4 C431 C436 0.6(2) ?
C451 P4 C431 C432 62.9(2) ?
C441 P4 C431 C432 -44.1(2) ?
C436 C431 C432 C433 1.5(4) ?
P4 C431 C432 C433 176.30(19) ?
C431 C432 C433 C434 -1.2(4) ?
C432 C433 C434 C435 0.3(4) ?
C433 C434 C435 C436 0.3(4) ?
C434 C435 C436 C431 -0.1(4) ?
C432 C431 C436 C435 -0.9(4) ?
P4 C431 C436 C435 -175.66(19) ?
C431 P4 C441 C446 -65.50(19) ?
C451 P4 C441 C446 -176.55(17) ?
Pd4 P4 C441 C446 54.8(2) ?
C431 P4 C441 C442 109.9(2) ?
C451 P4 C441 C442 -1.1(2) ?
C446 C441 C442 C443 -0.2(3) ?
P4 C441 C442 C443 -175.67(18) ?
C441 C442 C443 C444 0.2(4) ?
C442 C443 C444 C445 0.1(4) ?
C443 C444 C445 C446 -0.3(4) ?
C444 C445 C446 C441 0.3(3) ?
C442 C441 C446 C445 -0.1(3) ?
P4 C441 C446 C445 175.59(17) ?
C431 P4 C451 C452 6.6(2) ?
C441 P4 C451 C452 112.2(2) ?
C431 P4 C451 C456 -174.09(18) ?
C441 P4 C451 C456 -68.5(2) ?
Pd4 P4 C451 C456 65.92(19) ?
C456 C451 C452 C453 0.5(3) ?
P4 C451 C452 C453 179.79(18) ?
C451 C452 C453 C454 1.8(4) ?
C452 C453 C454 C455 -1.7(4) ?
C453 C454 C455 C456 -0.6(4) ?
C454 C455 C456 C451 2.9(4) ?
C452 C451 C456 C455 -2.8(4) ?
P4 C451 C456 C455 177.85(19) ?
