#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:53:20 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179429 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/26/4332655.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_4332655
loop_
_publ_author_name
'Elsegood, Mark R. J.'
'Smith, Martin B.'
'Staniland, Paul M.'
_publ_section_title
;
 Neutral Molecular Pd6Hexagons Using κ3-P2O-Terdentate Ligands
;
_journal_issue                   17
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6761
_journal_page_last               6770
_journal_paper_doi               10.1021/ic060629o
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C223 H188 Cl57 D17 N6 O20 P12 Pd6'
_chemical_formula_weight         6336.72
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            9
_cell_length_a                   50.9328(8)
_cell_length_b                   50.9328(8)
_cell_length_c                   27.6308(7)
_cell_measurement_reflns_used    36393
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.60
_cell_measurement_theta_min      2.23
_cell_volume                     62075(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       60
_diffrn_reflns_limit_h_min       -60
_diffrn_reflns_limit_k_max       60
_diffrn_reflns_limit_k_min       -60
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            148201
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.80
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.061
_exptl_absorpt_correction_T_max  0.800
_exptl_absorpt_correction_T_min  0.728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.03, Sheldrick, G.M., (2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             28530
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.534
_refine_diff_density_min         -0.898
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1227
_refine_ls_number_reflns         24302
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0999P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1486
_refine_ls_wR_factor_ref         0.1604
_reflns_number_gt                17161
_reflns_number_total             24302
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic060629osup1.cif
_cod_data_source_block           7
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               4332655
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Pd1 Pd 0.817663(7) 0.068790(8) 0.830437(12) 0.04451(10) Uani 1 1 d .
P1 P 0.86530(3) 0.10589(3) 0.84173(4) 0.0465(3) Uani 1 1 d .
P2 P 0.83106(3) 0.03474(3) 0.80819(4) 0.0474(3) Uani 1 1 d .
Cl1 Cl 0.80045(3) 0.10241(3) 0.84790(6) 0.0708(4) Uani 1 1 d .
C1 C 0.89546(10) 0.10189(10) 0.81248(17) 0.0510(11) Uani 1 1 d .
H1A H 0.8966 0.1074 0.7779 0.061 Uiso 1 1 calc R
H1B H 0.9151 0.1162 0.8276 0.061 Uiso 1 1 calc R
C2 C 0.86865(10) 0.05087(10) 0.78090(15) 0.0493(10) Uani 1 1 d .
H2A H 0.8729 0.0345 0.7721 0.059 Uiso 1 1 calc R
H2B H 0.8697 0.0622 0.7512 0.059 Uiso 1 1 calc R
N1 N 0.89063(8) 0.07113(8) 0.81631(13) 0.0492(9) Uani 1 1 d .
C3 C 0.91785(10) 0.06930(11) 0.81978(17) 0.0548(12) Uani 1 1 d .
C4 C 0.93517(10) 0.06980(11) 0.77970(17) 0.0524(11) Uani 1 1 d .
C5 C 0.96031(13) 0.06619(13) 0.7879(2) 0.0760(16) Uani 1 1 d .
H5 H 0.9721 0.0662 0.7612 0.091 Uiso 1 1 calc R
C6 C 0.96810(15) 0.06266(17) 0.8334(3) 0.098(2) Uani 1 1 d .
H6 H 0.9855 0.0606 0.8382 0.118 Uiso 1 1 calc R
C7 C 0.95091(15) 0.06194(17) 0.8735(2) 0.097(2) Uani 1 1 d .
H7 H 0.9570 0.0601 0.9052 0.116 Uiso 1 1 calc R
C8 C 0.92533(13) 0.06396(14) 0.8667(2) 0.0759(16) Uani 1 1 d .
C9 C 0.92879(10) 0.07646(11) 0.72971(18) 0.0536(11) Uani 1 1 d .
O1 O 0.92732(6) 0.10084(6) 0.72831(10) 0.0472(7) Uani 1 1 d .
O2 O 0.92672(8) 0.06033(8) 0.69502(13) 0.0645(9) Uani 1 1 d .
O3 O 0.90849(10) 0.06199(10) 0.90518(13) 0.0903(13) Uani 1 1 d .
H3 H 0.8936 0.0636 0.8962 0.136 Uiso 1 1 calc R
C10 C 0.87409(12) 0.10949(12) 0.90596(18) 0.0627(13) Uani 1 1 d .
C11 C 0.90352(16) 0.12572(17) 0.9224(2) 0.100(2) Uani 1 1 d .
H11 H 0.9198 0.1363 0.9003 0.120 Uiso 1 1 calc R
C12 C 0.9093(2) 0.1265(2) 0.9724(3) 0.134(3) Uani 1 1 d .
H12 H 0.9297 0.1380 0.9829 0.161 Uiso 1 1 calc R
C13 C 0.8888(3) 0.1127(3) 1.0046(3) 0.154(4) Uani 1 1 d .
H13 H 0.8937 0.1133 1.0379 0.185 Uiso 1 1 calc R
C14 C 0.8595(3) 0.0970(3) 0.9887(3) 0.156(4) Uani 1 1 d .
H14 H 0.8437 0.0872 1.0118 0.187 Uiso 1 1 calc R
C15 C 0.85160(17) 0.09476(18) 0.9387(2) 0.101(2) Uani 1 1 d .
H15 H 0.8311 0.0832 0.9286 0.121 Uiso 1 1 calc R
C16 C 0.87471(9) 0.14325(10) 0.82085(16) 0.0488(10) Uani 1 1 d .
C17 C 0.87922(12) 0.16613(11) 0.8518(2) 0.0670(14) Uani 1 1 d .
H17 H 0.8766 0.1625 0.8857 0.080 Uiso 1 1 calc R
C18 C 0.88767(13) 0.19494(13) 0.8335(3) 0.0799(17) Uani 1 1 d .
H18 H 0.8904 0.2106 0.8550 0.096 Uiso 1 1 calc R
C19 C 0.89212(12) 0.20066(13) 0.7848(3) 0.0792(17) Uani 1 1 d .
H19 H 0.8987 0.2205 0.7730 0.095 Uiso 1 1 calc R
C20 C 0.88722(11) 0.17815(12) 0.7531(2) 0.0674(14) Uani 1 1 d .
H20 H 0.8900 0.1822 0.7193 0.081 Uiso 1 1 calc R
C21 C 0.87813(11) 0.14922(11) 0.77033(18) 0.0578(12) Uani 1 1 d .
H21 H 0.8742 0.1334 0.7482 0.069 Uiso 1 1 calc R
C22 C 0.80533(10) 0.01025(10) 0.76230(16) 0.0501(11) Uani 1 1 d .
C23 C 0.80564(10) 0.02216(11) 0.71672(17) 0.0541(11) Uani 1 1 d .
H23 H 0.8201 0.0427 0.7098 0.065 Uiso 1 1 calc R
C24 C 0.78517(12) 0.00442(13) 0.68151(18) 0.0650(14) Uani 1 1 d .
H24 H 0.7857 0.0127 0.6504 0.078 Uiso 1 1 calc R
C25 C 0.76407(12) -0.02514(14) 0.6915(2) 0.0737(15) Uani 1 1 d .
H25 H 0.7502 -0.0374 0.6671 0.088 Uiso 1 1 calc R
C26 C 0.76279(13) -0.03735(13) 0.7367(2) 0.0806(17) Uani 1 1 d .
H26 H 0.7480 -0.0578 0.7434 0.097 Uiso 1 1 calc R
C27 C 0.78303(12) -0.01968(12) 0.77179(19) 0.0673(14) Uani 1 1 d .
H27 H 0.7818 -0.0280 0.8031 0.081 Uiso 1 1 calc R
C28 C 0.83191(10) 0.01112(11) 0.85669(17) 0.0558(12) Uani 1 1 d .
C29 C 0.84228(18) -0.00905(15) 0.8474(2) 0.103(2) Uani 1 1 d .
H29 H 0.8481 -0.0113 0.8157 0.124 Uiso 1 1 calc R
C30 C 0.8439(2) -0.02608(19) 0.8869(4) 0.138(3) Uani 1 1 d .
H30 H 0.8514 -0.0395 0.8814 0.165 Uiso 1 1 calc R
C31 C 0.83523(18) -0.02377(19) 0.9308(3) 0.112(3) Uani 1 1 d .
H31 H 0.8368 -0.0353 0.9566 0.134 Uiso 1 1 calc R
C32 C 0.82443(17) -0.0055(2) 0.9391(2) 0.115(3) Uani 1 1 d .
H32 H 0.8175 -0.0048 0.9707 0.138 Uiso 1 1 calc R
C33 C 0.82283(13) 0.01310(15) 0.9023(2) 0.0800(17) Uani 1 1 d .
H33 H 0.8156 0.0266 0.9094 0.096 Uiso 1 1 calc R
Pd2 Pd 0.699997(7) 0.069902(7) 0.719431(11) 0.03748(10) Uani 1 1 d .
P3 P 0.69241(2) 0.05288(2) 0.79586(4) 0.0387(2) Uani 1 1 d .
P4 P 0.72047(2) 0.04210(2) 0.69610(4) 0.0396(2) Uani 1 1 d .
Cl2 Cl 0.71111(3) 0.09387(3) 0.64364(4) 0.0521(3) Uani 1 1 d .
C34 C 0.71774(9) 0.03999(9) 0.81727(14) 0.0420(9) Uani 1 1 d .
H34A H 0.7391 0.0566 0.8155 0.050 Uiso 1 1 calc R
H34B H 0.7130 0.0330 0.8512 0.050 Uiso 1 1 calc R
C35 C 0.73339(9) 0.02534(9) 0.74316(14) 0.0428(9) Uani 1 1 d .
H35A H 0.7346 0.0081 0.7291 0.051 Uiso 1 1 calc R
H35B H 0.7540 0.0407 0.7539 0.051 Uiso 1 1 calc R
N2 N 0.71294(7) 0.01470(7) 0.78530(12) 0.0423(8) Uani 1 1 d .
C36 C 0.71033(10) -0.01178(10) 0.80952(16) 0.0473(10) Uani 1 1 d .
C37 C 0.73015(10) -0.01099(10) 0.84528(17) 0.0522(11) Uani 1 1 d .
C38 C 0.72422(13) -0.03758(12) 0.8678(2) 0.0711(15) Uani 1 1 d .
H38 H 0.7372 -0.0371 0.8930 0.085 Uiso 1 1 calc R
C39 C 0.69940(15) -0.06504(13) 0.8538(3) 0.0884(19) Uani 1 1 d .
H39 H 0.6960 -0.0833 0.8688 0.106 Uiso 1 1 calc R
C40 C 0.68007(14) -0.06608(12) 0.8192(2) 0.0832(17) Uani 1 1 d .
H40 H 0.6632 -0.0849 0.8099 0.100 Uiso 1 1 calc R
C41 C 0.68519(12) -0.03926(11) 0.7972(2) 0.0640(13) Uani 1 1 d .
C42 C 0.75918(10) 0.01746(11) 0.85809(17) 0.0491(11) Uani 1 1 d .
O4 O 0.77375(6) 0.03358(7) 0.82137(10) 0.0491(7) Uani 1 1 d .
O5 O 0.76794(7) 0.02311(8) 0.90029(12) 0.0608(8) Uani 1 1 d .
O6 O 0.66506(8) -0.04096(8) 0.76423(15) 0.0773(10) Uani 1 1 d .
H6A H 0.6664 -0.0239 0.7613 0.116 Uiso 1 1 calc R
C43 C 0.69855(9) 0.08341(9) 0.83712(14) 0.0420(9) Uani 1 1 d .
C44 C 0.72783(10) 0.10549(10) 0.84959(16) 0.0518(11) Uani 1 1 d .
H44 H 0.7447 0.1042 0.8381 0.062 Uiso 1 1 calc R
C45 C 0.73217(12) 0.12935(11) 0.87880(16) 0.0590(12) Uani 1 1 d .
H45 H 0.7521 0.1444 0.8877 0.071 Uiso 1 1 calc R
C46 C 0.70802(12) 0.13144(11) 0.89501(16) 0.0571(12) Uani 1 1 d .
H46 H 0.7112 0.1479 0.9151 0.069 Uiso 1 1 calc R
C47 C 0.67865(11) 0.10955(11) 0.88234(15) 0.0538(11) Uani 1 1 d .
H47 H 0.6619 0.1112 0.8932 0.065 Uiso 1 1 calc R
C48 C 0.67417(10) 0.08580(10) 0.85437(15) 0.0472(10) Uani 1 1 d .
H48 H 0.6541 0.0706 0.8464 0.057 Uiso 1 1 calc R
C49 C 0.65521(9) 0.02145(9) 0.80904(15) 0.0422(9) Uani 1 1 d .
C50 C 0.64873(10) 0.00858(10) 0.85503(16) 0.0532(11) Uani 1 1 d .
H50 H 0.6637 0.0168 0.8797 0.064 Uiso 1 1 calc R
C51 C 0.62020(11) -0.01638(11) 0.86502(19) 0.0655(14) Uani 1 1 d .
H51 H 0.6157 -0.0253 0.8963 0.079 Uiso 1 1 calc R
C52 C 0.59905(12) -0.02771(12) 0.8291(2) 0.0723(15) Uani 1 1 d .
H52 H 0.5798 -0.0448 0.8356 0.087 Uiso 1 1 calc R
C53 C 0.60494(11) -0.01488(12) 0.7831(2) 0.0694(14) Uani 1 1 d .
H53 H 0.5898 -0.0230 0.7588 0.083 Uiso 1 1 calc R
C54 C 0.63276(10) 0.00951(10) 0.77337(18) 0.0546(11) Uani 1 1 d .
H54 H 0.6369 0.0184 0.7421 0.066 Uiso 1 1 calc R
C55 C 0.75505(9) 0.06114(9) 0.66083(14) 0.0406(9) Uani 1 1 d .
C56 C 0.78102(10) 0.08360(10) 0.68349(16) 0.0504(11) Uani 1 1 d .
H56 H 0.7800 0.0893 0.7159 0.061 Uiso 1 1 calc R
C57 C 0.80843(10) 0.09767(10) 0.65868(17) 0.0526(11) Uani 1 1 d .
H57 H 0.8261 0.1132 0.6740 0.063 Uiso 1 1 calc R
C58 C 0.81007(10) 0.08929(10) 0.61223(16) 0.0509(11) Uani 1 1 d .
H58 H 0.8290 0.0985 0.5958 0.061 Uiso 1 1 calc R
C59 C 0.78454(10) 0.06778(10) 0.58955(16) 0.0521(11) Uani 1 1 d .
H59 H 0.7857 0.0625 0.5570 0.063 Uiso 1 1 calc R
C60 C 0.75681(10) 0.05349(10) 0.61332(16) 0.0489(10) Uani 1 1 d .
H60 H 0.7392 0.0386 0.5971 0.059 Uiso 1 1 calc R
C61 C 0.69201(9) 0.01013(10) 0.66135(15) 0.0470(10) Uani 1 1 d .
C62 C 0.69646(12) -0.01380(10) 0.64944(17) 0.0596(12) Uani 1 1 d .
H62 H 0.7153 -0.0126 0.6565 0.072 Uiso 1 1 calc R
C63 C 0.67396(15) -0.03910(11) 0.62760(19) 0.0737(16) Uani 1 1 d .
H63 H 0.6774 -0.0553 0.6194 0.088 Uiso 1 1 calc R
C64 C 0.64624(14) -0.04155(14) 0.61724(19) 0.0835(19) Uani 1 1 d .
H64 H 0.6303 -0.0596 0.6033 0.100 Uiso 1 1 calc R
C65 C 0.64201(12) -0.01683(14) 0.62774(18) 0.0729(16) Uani 1 1 d .
H65 H 0.6235 -0.0177 0.6196 0.088 Uiso 1 1 calc R
C66 C 0.66484(10) 0.00850(11) 0.64986(16) 0.0559(12) Uani 1 1 d .
H66 H 0.6619 0.0251 0.6573 0.067 Uiso 1 1 calc R
Pd3 Pd 0.739894(7) 0.213142(7) 0.670767(11) 0.04029(10) Uani 1 1 d .
P5 P 0.69157(2) 0.18025(3) 0.65344(4) 0.0433(3) Uani 1 1 d .
P6 P 0.73773(2) 0.19306(2) 0.74358(4) 0.0391(2) Uani 1 1 d .
Cl3 Cl 0.79207(2) 0.24630(3) 0.67885(4) 0.0571(3) Uani 1 1 d .
C67 C 0.67443(9) 0.14343(10) 0.68425(15) 0.0464(10) Uani 1 1 d .
H67A H 0.6529 0.1308 0.6746 0.056 Uiso 1 1 calc R
H67B H 0.6853 0.1326 0.6756 0.056 Uiso 1 1 calc R
C68 C 0.70596(9) 0.15515(9) 0.75607(15) 0.0428(9) Uani 1 1 d .
H68A H 0.7107 0.1400 0.7426 0.051 Uiso 1 1 calc R
H68B H 0.7038 0.1522 0.7916 0.051 Uiso 1 1 calc R
N3 N 0.67662(7) 0.14929(7) 0.73598(11) 0.0408(8) Uani 1 1 d .
C69 C 0.65008(9) 0.12865(10) 0.76310(15) 0.0458(10) Uani 1 1 d .
C70 C 0.63564(9) 0.09712(10) 0.75806(16) 0.0481(10) Uani 1 1 d .
C71 C 0.60849(10) 0.07867(11) 0.78322(17) 0.0555(12) Uani 1 1 d .
H71 H 0.5980 0.0573 0.7789 0.067 Uiso 1 1 calc R
C72 C 0.59726(11) 0.09207(12) 0.81438(18) 0.0604(13) Uani 1 1 d .
H72 H 0.5793 0.0796 0.8323 0.072 Uiso 1 1 calc R
C73 C 0.61129(11) 0.12271(13) 0.82002(18) 0.0627(13) Uani 1 1 d .
H73 H 0.6033 0.1314 0.8417 0.075 Uiso 1 1 calc R
C74 C 0.63782(10) 0.14140(11) 0.79325(16) 0.0524(11) Uani 1 1 d .
C75 C 0.64886(10) 0.08093(10) 0.73048(15) 0.0450(10) Uani 1 1 d .
O7 O 0.67733(6) 0.09191(6) 0.74101(9) 0.0413(6) Uani 1 1 d .
O8 O 0.63336(7) 0.05944(7) 0.70382(12) 0.0620(8) Uani 1 1 d .
O9 O 0.65104(8) 0.17210(8) 0.79736(13) 0.0659(9) Uani 1 1 d .
H9 H 0.6633 0.1804 0.7745 0.099 Uiso 1 1 calc R
C76 C 0.68941(10) 0.17118(10) 0.58926(15) 0.0476(10) Uani 1 1 d .
C77 C 0.70208(11) 0.15444(11) 0.57428(17) 0.0597(12) Uani 1 1 d .
H77 H 0.7103 0.1466 0.5971 0.072 Uiso 1 1 calc R
C78 C 0.70273(13) 0.14899(12) 0.52447(19) 0.0737(15) Uani 1 1 d .
H78 H 0.7112 0.1372 0.5135 0.088 Uiso 1 1 calc R
C79 C 0.69081(14) 0.16102(14) 0.4912(2) 0.0810(17) Uani 1 1 d .
H79 H 0.6912 0.1574 0.4576 0.097 Uiso 1 1 calc R
C80 C 0.67880(14) 0.17770(14) 0.50687(19) 0.0789(16) Uani 1 1 d .
H80 H 0.6709 0.1858 0.4839 0.095 Uiso 1 1 calc R
C81 C 0.67768(11) 0.18351(12) 0.55616(17) 0.0623(13) Uani 1 1 d .
H81 H 0.6692 0.1954 0.5668 0.075 Uiso 1 1 calc R
C82 C 0.66591(10) 0.19446(12) 0.66624(16) 0.0532(12) Uani 1 1 d .
C83 C 0.67701(12) 0.22353(13) 0.68437(18) 0.0662(14) Uani 1 1 d .
H83 H 0.6981 0.2362 0.6899 0.079 Uiso 1 1 calc R
C84 C 0.65732(17) 0.23378(16) 0.6943(2) 0.092(2) Uani 1 1 d .
H84 H 0.6652 0.2537 0.7069 0.110 Uiso 1 1 calc R
C85 C 0.62738(19) 0.2168(2) 0.6867(3) 0.104(3) Uani 1 1 d .
H85 H 0.6143 0.2246 0.6937 0.125 Uiso 1 1 calc R
C86 C 0.61563(15) 0.1874(2) 0.6686(3) 0.107(3) Uani 1 1 d .
H86 H 0.5944 0.1750 0.6636 0.128 Uiso 1 1 calc R
C87 C 0.63491(12) 0.17622(15) 0.6578(2) 0.0808(17) Uani 1 1 d .
H87 H 0.6270 0.1564 0.6449 0.097 Uiso 1 1 calc R
C88 C 0.76805(9) 0.18497(9) 0.75711(15) 0.0440(10) Uani 1 1 d .
C89 C 0.77453(11) 0.16943(12) 0.7223(2) 0.0660(14) Uani 1 1 d .
H89 H 0.7648 0.1656 0.6917 0.079 Uiso 1 1 calc R
C90 C 0.79442(12) 0.15953(13) 0.7306(2) 0.0737(15) Uani 1 1 d .
H90 H 0.7986 0.1490 0.7062 0.088 Uiso 1 1 calc R
C91 C 0.80847(11) 0.16515(11) 0.7753(2) 0.0676(14) Uani 1 1 d .
H91 H 0.8221 0.1579 0.7819 0.081 Uiso 1 1 calc R
C92 C 0.80301(11) 0.18105(12) 0.8103(2) 0.0652(14) Uani 1 1 d .
H92 H 0.8129 0.1851 0.8408 0.078 Uiso 1 1 calc R
C93 C 0.78279(9) 0.19108(10) 0.80039(16) 0.0494(11) Uani 1 1 d .
H93 H 0.7792 0.2024 0.8241 0.059 Uiso 1 1 calc R
C94 C 0.73708(9) 0.21810(10) 0.78983(15) 0.0454(10) Uani 1 1 d .
C95 C 0.72856(12) 0.20871(12) 0.83672(17) 0.0634(13) Uani 1 1 d .
H95 H 0.7220 0.1883 0.8455 0.076 Uiso 1 1 calc R
C96 C 0.72940(13) 0.22868(13) 0.87112(18) 0.0743(15) Uani 1 1 d .
H96 H 0.7235 0.2220 0.9035 0.089 Uiso 1 1 calc R
C97 C 0.73867(13) 0.25808(13) 0.8591(2) 0.0731(15) Uani 1 1 d .
H97 H 0.7393 0.2718 0.8830 0.088 Uiso 1 1 calc R
C98 C 0.74691(12) 0.26759(11) 0.8130(2) 0.0650(13) Uani 1 1 d .
H98 H 0.7531 0.2880 0.8046 0.078 Uiso 1 1 calc R
C99 C 0.74636(10) 0.24798(10) 0.77778(18) 0.0549(11) Uani 1 1 d .
H99 H 0.7523 0.2549 0.7455 0.066 Uiso 1 1 calc R
C100 C 0.65570(13) 0.19165(13) 0.9727(2) 0.0800(16) Uani 1 1 d .
H100 H 0.6352 0.1817 0.9881 0.096 Uiso 1 1 calc R
Cl4 Cl 0.68261(4) 0.19772(5) 1.01733(7) 0.1146(6) Uani 1 1 d .
Cl5 Cl 0.66305(4) 0.22647(4) 0.94765(7) 0.0990(5) Uani 1 1 d .
Cl6 Cl 0.65572(4) 0.16781(4) 0.92701(7) 0.0968(5) Uani 1 1 d .
C101 C 0.6004(4) -0.1147(4) 0.9234(11) 0.365(16) Uani 1 1 d .
H101 H 0.6013 -0.1050 0.9553 0.438 Uiso 1 1 calc R
Cl7 Cl 0.6291(2) -0.1225(3) 0.9238(4) 0.584(9) Uani 1 1 d .
Cl8 Cl 0.6065(2) -0.0910(2) 0.8857(3) 0.424(5) Uani 1 1 d .
Cl9 Cl 0.5732(2) -0.14525(16) 0.9255(3) 0.450(6) Uani 1 1 d .
C102 C 0.5933(5) -0.1115(4) 0.7265(10) 0.370(13) Uani 1 1 d DU
H10A H 0.5864 -0.1230 0.7568 0.555 Uiso 1 1 calc R
H10B H 0.6135 -0.0939 0.7313 0.555 Uiso 1 1 calc R
H10C H 0.5942 -0.1245 0.7011 0.555 Uiso 1 1 calc R
C103 C 0.5717(5) -0.1011(4) 0.7119(7) 0.286(9) Uani 1 1 d DU
H10D H 0.5639 -0.1015 0.7448 0.343 Uiso 1 1 calc R
H10E H 0.5562 -0.1207 0.6978 0.343 Uiso 1 1 calc R
O10 O 0.5600(3) -0.0819(4) 0.6890(6) 0.324(7) Uani 1 1 d DU
C104 C 0.5472(5) -0.0615(4) 0.6771(7) 0.305(9) Uani 1 1 d DU
H10F H 0.5370 -0.0714 0.6464 0.366 Uiso 1 1 calc R
H10G H 0.5305 -0.0700 0.7010 0.366 Uiso 1 1 calc R
C105 C 0.5483(7) -0.0318(5) 0.6689(10) 0.457(17) Uani 1 1 d DU
H10H H 0.5277 -0.0351 0.6677 0.685 Uiso 1 1 calc R
H10I H 0.5586 -0.0230 0.6381 0.685 Uiso 1 1 calc R
H10J H 0.5595 -0.0178 0.6954 0.685 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
D D 0.0000 0.0000 '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'
Cl Cl 0.1484 0.1585 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O4 Pd1 P1 178.28(9) . .
O4 Pd1 P2 84.93(9) . .
P1 Pd1 P2 94.06(4) . .
O4 Pd1 Cl1 91.21(9) . .
P1 Pd1 Cl1 89.88(5) . .
P2 Pd1 Cl1 174.76(5) . .
C16 P1 C10 106.5(2) . .
C16 P1 C1 100.4(2) . .
C10 P1 C1 105.3(2) . .
C16 P1 Pd1 116.79(14) . .
C10 P1 Pd1 109.34(18) . .
C1 P1 Pd1 117.45(15) . .
C22 P2 C28 108.1(2) . .
C22 P2 C2 104.9(2) . .
C28 P2 C2 103.7(2) . .
C22 P2 Pd1 109.31(15) . .
C28 P2 Pd1 115.27(17) . .
C2 P2 Pd1 114.88(16) . .
N1 C1 P1 112.6(3) . .
N1 C2 P2 107.6(3) . .
C3 N1 C2 115.1(4) . .
C3 N1 C1 115.0(3) . .
C2 N1 C1 111.6(3) . .
C4 C3 C8 119.9(4) . .
C4 C3 N1 124.2(4) . .
C8 C3 N1 115.7(4) . .
C5 C4 C3 118.5(4) . .
C5 C4 C9 119.7(4) . .
C3 C4 C9 121.7(4) . .
C6 C5 C4 120.9(5) . .
C5 C6 C7 121.1(5) . .
C8 C7 C6 119.7(6) . .
O3 C8 C7 118.9(5) . .
O3 C8 C3 121.2(5) . .
C7 C8 C3 119.8(5) . .
O2 C9 O1 126.6(4) . .
O2 C9 C4 121.5(4) . .
O1 C9 C4 111.8(4) . .
C9 O1 Pd3 120.6(3) . 13_656
C15 C10 C11 118.5(5) . .
C15 C10 P1 119.9(5) . .
C11 C10 P1 121.5(4) . .
C10 C11 C12 119.3(7) . .
C13 C12 C11 124.5(9) . .
C12 C13 C14 116.6(8) . .
C13 C14 C15 122.7(9) . .
C10 C15 C14 118.4(8) . .
C17 C16 C21 118.8(4) . .
C17 C16 P1 122.6(4) . .
C21 C16 P1 118.6(3) . .
C16 C17 C18 119.9(5) . .
C19 C18 C17 120.5(6) . .
C20 C19 C18 120.7(5) . .
C19 C20 C21 119.7(5) . .
C20 C21 C16 120.3(5) . .
C23 C22 C27 118.1(4) . .
C23 C22 P2 119.2(3) . .
C27 C22 P2 122.4(4) . .
C24 C23 C22 120.7(5) . .
C25 C24 C23 119.8(5) . .
C24 C25 C26 120.7(5) . .
C27 C26 C25 119.5(5) . .
C26 C27 C22 121.1(5) . .
C33 C28 C29 119.4(5) . .
C33 C28 P2 120.8(4) . .
C29 C28 P2 119.7(4) . .
C28 C29 C30 117.9(6) . .
C31 C30 C29 122.0(7) . .
C32 C31 C30 120.0(7) . .
C31 C32 C33 122.1(6) . .
C28 C33 C32 118.5(6) . .
O7 Pd2 P4 174.73(8) . .
O7 Pd2 P3 84.42(8) . .
P4 Pd2 P3 94.10(4) . .
O7 Pd2 Cl2 91.73(8) . .
P4 Pd2 Cl2 90.27(4) . .
P3 Pd2 Cl2 172.79(4) . .
C49 P3 C34 103.56(19) . .
C49 P3 C43 106.66(18) . .
C34 P3 C43 104.78(19) . .
C49 P3 Pd2 115.77(14) . .
C34 P3 Pd2 115.52(13) . .
C43 P3 Pd2 109.63(13) . .
C55 P4 C61 108.72(19) . .
C55 P4 C35 98.63(18) . .
C61 P4 C35 105.4(2) . .
C55 P4 Pd2 116.94(13) . .
C61 P4 Pd2 107.71(15) . .
C35 P4 Pd2 118.49(13) . .
N2 C34 P3 106.4(3) . .
N2 C35 P4 112.1(3) . .
C36 N2 C35 115.2(3) . .
C36 N2 C34 115.6(3) . .
C35 N2 C34 111.9(3) . .
C41 C36 C37 119.4(4) . .
C41 C36 N2 115.8(4) . .
C37 C36 N2 124.7(4) . .
C38 C37 C36 119.3(5) . .
C38 C37 C42 117.8(4) . .
C36 C37 C42 122.7(4) . .
C37 C38 C39 120.3(5) . .
C40 C39 C38 120.8(5) . .
C39 C40 C41 119.5(6) . .
O6 C41 C36 121.4(4) . .
O6 C41 C40 118.0(5) . .
C36 C41 C40 120.5(5) . .
O5 C42 O4 125.0(4) . .
O5 C42 C37 121.0(4) . .
O4 C42 C37 113.9(4) . .
C42 O4 Pd1 119.2(3) . .
C44 C43 C48 119.2(4) . .
C44 C43 P3 120.1(3) . .
C48 C43 P3 120.6(3) . .
C45 C44 C43 119.4(4) . .
C46 C45 C44 120.5(5) . .
C45 C46 C47 120.4(4) . .
C48 C47 C46 119.5(4) . .
C47 C48 C43 121.0(4) . .
C50 C49 C54 119.3(4) . .
C50 C49 P3 119.9(3) . .
C54 C49 P3 120.8(3) . .
C49 C50 C51 120.2(5) . .
C52 C51 C50 118.9(5) . .
C51 C52 C53 121.8(5) . .
C54 C53 C52 119.3(5) . .
C53 C54 C49 120.5(5) . .
C60 C55 C56 119.3(4) . .
C60 C55 P4 122.8(3) . .
C56 C55 P4 117.9(3) . .
C57 C56 C55 119.9(4) . .
C58 C57 C56 120.3(4) . .
C59 C58 C57 119.9(4) . .
C58 C59 C60 121.0(4) . .
C55 C60 C59 119.5(4) . .
C66 C61 C62 119.5(4) . .
C66 C61 P4 120.0(3) . .
C62 C61 P4 120.3(4) . .
C63 C62 C61 120.4(5) . .
C62 C63 C64 120.9(5) . .
C63 C64 C65 118.8(5) . .
C66 C65 C64 119.6(5) . .
C65 C66 C61 120.7(5) . .
O1 Pd3 P5 84.08(8) 13_656 .
O1 Pd3 P6 175.57(8) 13_656 .
P5 Pd3 P6 93.79(4) . .
O1 Pd3 Cl3 91.20(8) 13_656 .
P5 Pd3 Cl3 172.51(4) . .
P6 Pd3 Cl3 91.31(4) . .
C82 P5 C76 109.0(2) . .
C82 P5 C67 104.3(2) . .
C76 P5 C67 104.8(2) . .
C82 P5 Pd3 113.74(17) . .
C76 P5 Pd3 107.67(14) . .
C67 P5 Pd3 116.79(14) . .
C94 P6 C88 109.2(2) . .
C94 P6 C68 106.94(19) . .
C88 P6 C68 97.16(18) . .
C94 P6 Pd3 109.04(14) . .
C88 P6 Pd3 115.73(14) . .
C68 P6 Pd3 117.94(14) . .
N3 C67 P5 107.3(3) . .
N3 C68 P6 114.5(3) . .
C69 N3 C67 114.5(3) . .
C69 N3 C68 115.9(3) . .
C67 N3 C68 112.2(3) . .
C74 C69 C70 119.8(4) . .
C74 C69 N3 116.8(4) . .
C70 C69 N3 123.3(4) . .
C69 C70 C71 119.6(4) . .
C69 C70 C75 123.8(4) . .
C71 C70 C75 116.3(4) . .
C72 C71 C70 119.2(5) . .
C73 C72 C71 121.7(4) . .
C72 C73 C74 119.3(4) . .
O9 C74 C69 120.6(4) . .
O9 C74 C73 119.1(4) . .
C69 C74 C73 120.3(4) . .
O8 C75 O7 127.0(4) . .
O8 C75 C70 121.9(4) . .
O7 C75 C70 111.0(4) . .
C75 O7 Pd2 120.6(3) . .
C77 C76 C81 121.5(4) . .
C77 C76 P5 117.8(4) . .
C81 C76 P5 120.5(4) . .
C76 C77 C78 119.0(5) . .
C79 C78 C77 119.8(5) . .
C80 C79 C78 120.0(5) . .
C79 C80 C81 121.8(5) . .
C80 C81 C76 117.9(5) . .
C83 C82 C87 119.5(5) . .
C83 C82 P5 120.3(4) . .
C87 C82 P5 120.2(4) . .
C84 C83 C82 119.6(6) . .
C85 C84 C83 122.4(7) . .
C84 C85 C86 119.1(6) . .
C87 C86 C85 120.2(7) . .
C86 C87 C82 119.2(7) . .
C93 C88 C89 118.6(4) . .
C93 C88 P6 124.1(3) . .
C89 C88 P6 117.2(3) . .
C90 C89 C88 122.0(5) . .
C89 C90 C91 118.6(5) . .
C92 C91 C90 120.9(5) . .
C91 C92 C93 118.9(5) . .
C88 C93 C92 121.0(5) . .
C95 C94 C99 118.8(4) . .
C95 C94 P6 122.2(4) . .
C99 C94 P6 119.0(3) . .
C94 C95 C96 120.4(5) . .
C97 C96 C95 120.5(5) . .
C98 C97 C96 119.8(5) . .
C97 C98 C99 120.8(5) . .
C98 C99 C94 119.7(5) . .
Cl4 C100 Cl6 111.0(4) . .
Cl4 C100 Cl5 110.2(3) . .
Cl6 C100 Cl5 109.9(3) . .
Cl9 C101 Cl8 125(2) . .
Cl9 C101 Cl7 102.5(13) . .
Cl8 C101 Cl7 109.5(13) . .
C102 C103 O10 160(2) . .
C103 O10 C104 167.7(18) . .
C105 C104 O10 156(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 O4 2.067(3) .
Pd1 P1 2.2292(12) .
Pd1 P2 2.2439(12) .
Pd1 Cl1 2.3311(13) .
P1 C16 1.809(5) .
P1 C10 1.817(5) .
P1 C1 1.835(4) .
P2 C22 1.802(5) .
P2 C28 1.816(5) .
P2 C2 1.826(4) .
C1 N1 1.463(6) .
C2 N1 1.456(6) .
N1 C3 1.439(5) .
C3 C4 1.408(6) .
C3 C8 1.416(7) .
C4 C5 1.400(6) .
C4 C9 1.496(6) .
C5 C6 1.359(8) .
C6 C7 1.401(9) .
C7 C8 1.370(8) .
C8 O3 1.337(6) .
C9 O2 1.232(6) .
C9 O1 1.281(5) .
O1 Pd3 2.074(3) 13_656
C10 C15 1.354(8) .
C10 C11 1.378(8) .
C11 C12 1.407(10) .
C12 C13 1.281(12) .
C13 C14 1.365(13) .
C14 C15 1.427(10) .
C16 C17 1.369(7) .
C16 C21 1.421(6) .
C17 C18 1.401(7) .
C18 C19 1.374(8) .
C19 C20 1.363(8) .
C20 C21 1.389(7) .
C22 C23 1.394(6) .
C22 C27 1.397(6) .
C23 C24 1.381(7) .
C24 C25 1.371(8) .
C25 C26 1.381(8) .
C26 C27 1.373(7) .
C28 C33 1.364(7) .
C28 C29 1.394(7) .
C29 C30 1.421(9) .
C30 C31 1.317(10) .
C31 C32 1.315(9) .
C32 C33 1.420(8) .
Pd2 O7 2.059(3) .
Pd2 P4 2.2326(11) .
Pd2 P3 2.2419(11) .
Pd2 Cl2 2.3463(11) .
P3 C49 1.803(4) .
P3 C34 1.815(4) .
P3 C43 1.825(4) .
P4 C55 1.813(4) .
P4 C61 1.820(4) .
P4 C35 1.848(4) .
C34 N2 1.478(5) .
C35 N2 1.473(5) .
N2 C36 1.450(5) .
C36 C41 1.387(6) .
C36 C37 1.399(6) .
C37 C38 1.380(6) .
C37 C42 1.506(6) .
C38 C39 1.391(8) .
C39 C40 1.356(9) .
C40 C41 1.395(7) .
C41 O6 1.342(6) .
C42 O5 1.230(5) .
C42 O4 1.283(5) .
C43 C44 1.390(6) .
C43 C48 1.391(6) .
C44 C45 1.382(6) .
C45 C46 1.362(7) .
C46 C47 1.391(7) .
C47 C48 1.355(6) .
C49 C50 1.392(6) .
C49 C54 1.398(6) .
C50 C51 1.399(6) .
C51 C52 1.363(7) .
C52 C53 1.390(7) .
C53 C54 1.365(6) .
C55 C60 1.385(6) .
C55 C56 1.392(6) .
C56 C57 1.390(6) .
C57 C58 1.368(6) .
C58 C59 1.364(6) .
C59 C60 1.389(6) .
C61 C66 1.381(6) .
C61 C62 1.386(6) .
C62 C63 1.364(7) .
C63 C64 1.384(8) .
C64 C65 1.409(9) .
C65 C66 1.375(7) .
Pd3 O1 2.074(3) 13_656
Pd3 P5 2.2293(11) .
Pd3 P6 2.2344(11) .
Pd3 Cl3 2.3402(11) .
P5 C82 1.817(5) .
P5 C76 1.822(4) .
P5 C67 1.835(4) .
P6 C94 1.817(4) .
P6 C88 1.825(4) .
P6 C68 1.828(4) .
C67 N3 1.453(5) .
C68 N3 1.478(5) .
N3 C69 1.440(5) .
C69 C74 1.382(6) .
C69 C70 1.400(6) .
C70 C71 1.407(6) .
C70 C75 1.506(6) .
C71 C72 1.387(7) .
C72 C73 1.362(7) .
C73 C74 1.412(6) .
C74 O9 1.363(5) .
C75 O8 1.225(5) .
C75 O7 1.299(5) .
C76 C77 1.366(6) .
C76 C81 1.401(6) .
C77 C78 1.408(7) .
C78 C79 1.400(8) .
C79 C80 1.343(8) .
C80 C81 1.401(7) .
C82 C83 1.388(7) .
C82 C87 1.394(7) .
C83 C84 1.370(7) .
C84 C85 1.341(10) .
C85 C86 1.398(11) .
C86 C87 1.392(9) .
C88 C93 1.363(6) .
C88 C89 1.387(6) .
C89 C90 1.358(7) .
C90 C91 1.384(8) .
C91 C92 1.376(7) .
C92 C93 1.387(7) .
C94 C95 1.374(6) .
C94 C99 1.390(6) .
C95 C96 1.377(7) .
C96 C97 1.367(8) .
C97 C98 1.353(7) .
C98 C99 1.384(6) .
C100 Cl4 1.752(6) .
C100 Cl6 1.753(6) .
C100 Cl5 1.761(6) .
C101 Cl9 1.480(16) .
C101 Cl8 1.505(19) .
C101 Cl7 1.70(2) .
C102 C103 1.494(8) .
C103 O10 1.515(7) .
O10 C104 1.517(8) .
C104 C105 1.503(8) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O3 H3 N1 0.84 2.26 2.738(5) 116.5
O6 H6A N2 0.84 2.29 2.722(5) 112.0
O9 H9 N3 0.84 2.28 2.727(4) 113.9
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
P2 Pd1 P1 C16 138.89(17) . .
Cl1 Pd1 P1 C16 -37.66(17) . .
P2 Pd1 P1 C10 -100.22(18) . .
Cl1 Pd1 P1 C10 83.23(18) . .
P2 Pd1 P1 C1 19.56(17) . .
Cl1 Pd1 P1 C1 -156.99(17) . .
O4 Pd1 P2 C22 36.68(17) . .
P1 Pd1 P2 C22 -144.72(15) . .
O4 Pd1 P2 C28 -85.31(19) . .
P1 Pd1 P2 C28 93.29(17) . .
O4 Pd1 P2 C2 154.24(18) . .
P1 Pd1 P2 C2 -27.17(16) . .
C16 P1 C1 N1 -170.2(3) . .
C10 P1 C1 N1 79.4(4) . .
Pd1 P1 C1 N1 -42.5(3) . .
C22 P2 C2 N1 179.7(3) . .
C28 P2 C2 N1 -66.9(3) . .
Pd1 P2 C2 N1 59.7(3) . .
P2 C2 N1 C3 138.1(3) . .
P2 C2 N1 C1 -88.5(4) . .
P1 C1 N1 C3 -147.1(3) . .
P1 C1 N1 C2 79.5(4) . .
C2 N1 C3 C4 48.1(6) . .
C1 N1 C3 C4 -83.7(6) . .
C2 N1 C3 C8 -126.1(5) . .
C1 N1 C3 C8 102.1(5) . .
C8 C3 C4 C5 -2.6(8) . .
N1 C3 C4 C5 -176.5(5) . .
C8 C3 C4 C9 -177.8(5) . .
N1 C3 C4 C9 8.3(7) . .
C3 C4 C5 C6 -0.8(9) . .
C9 C4 C5 C6 174.4(6) . .
C4 C5 C6 C7 1.2(11) . .
C5 C6 C7 C8 1.9(12) . .
C6 C7 C8 O3 177.3(6) . .
C6 C7 C8 C3 -5.3(11) . .
C4 C3 C8 O3 -176.9(5) . .
N1 C3 C8 O3 -2.5(8) . .
C4 C3 C8 C7 5.7(9) . .
N1 C3 C8 C7 -179.9(6) . .
C5 C4 C9 O2 53.3(7) . .
C3 C4 C9 O2 -131.6(5) . .
C5 C4 C9 O1 -123.8(5) . .
C3 C4 C9 O1 51.3(6) . .
O2 C9 O1 Pd3 -8.4(6) . 13_656
C4 C9 O1 Pd3 168.5(3) . 13_656
C16 P1 C10 C15 115.7(5) . .
C1 P1 C10 C15 -138.3(5) . .
Pd1 P1 C10 C15 -11.3(6) . .
C16 P1 C10 C11 -67.7(6) . .
C1 P1 C10 C11 38.3(6) . .
Pd1 P1 C10 C11 165.3(5) . .
C15 C10 C11 C12 0.0(10) . .
P1 C10 C11 C12 -176.7(6) . .
C10 C11 C12 C13 0.8(15) . .
C11 C12 C13 C14 -2.0(19) . .
C12 C13 C14 C15 2.4(19) . .
C11 C10 C15 C14 0.5(11) . .
P1 C10 C15 C14 177.2(6) . .
C13 C14 C15 C10 -1.7(15) . .
C10 P1 C16 C17 -15.9(5) . .
C1 P1 C16 C17 -125.3(4) . .
Pd1 P1 C16 C17 106.5(4) . .
C10 P1 C16 C21 162.9(4) . .
C1 P1 C16 C21 53.4(4) . .
Pd1 P1 C16 C21 -74.7(4) . .
C21 C16 C17 C18 -1.3(7) . .
P1 C16 C17 C18 177.4(4) . .
C16 C17 C18 C19 -1.4(8) . .
C17 C18 C19 C20 2.7(9) . .
C18 C19 C20 C21 -1.1(8) . .
C19 C20 C21 C16 -1.7(7) . .
C17 C16 C21 C20 2.9(7) . .
P1 C16 C21 C20 -175.9(4) . .
C28 P2 C22 C23 -165.8(3) . .
C2 P2 C22 C23 -55.7(4) . .
Pd1 P2 C22 C23 68.0(4) . .
C28 P2 C22 C27 20.2(5) . .
C2 P2 C22 C27 130.3(4) . .
Pd1 P2 C22 C27 -106.0(4) . .
C27 C22 C23 C24 -2.4(7) . .
P2 C22 C23 C24 -176.7(3) . .
C22 C23 C24 C25 0.7(7) . .
C23 C24 C25 C26 0.7(8) . .
C24 C25 C26 C27 -0.4(9) . .
C25 C26 C27 C22 -1.4(9) . .
C23 C22 C27 C26 2.8(8) . .
P2 C22 C27 C26 176.8(4) . .
C22 P2 C28 C33 -118.2(5) . .
C2 P2 C28 C33 130.8(5) . .
Pd1 P2 C28 C33 4.4(5) . .
C22 P2 C28 C29 62.5(5) . .
C2 P2 C28 C29 -48.5(5) . .
Pd1 P2 C28 C29 -174.9(5) . .
C33 C28 C29 C30 -2.1(10) . .
P2 C28 C29 C30 177.2(6) . .
C28 C29 C30 C31 1.7(14) . .
C29 C30 C31 C32 0.7(16) . .
C30 C31 C32 C33 -2.7(15) . .
C29 C28 C33 C32 0.3(9) . .
P2 C28 C33 C32 -179.0(5) . .
C31 C32 C33 C28 2.2(12) . .
O7 Pd2 P3 C49 79.78(16) . .
P4 Pd2 P3 C49 -95.15(15) . .
O7 Pd2 P3 C34 -158.96(17) . .
P4 Pd2 P3 C34 26.11(15) . .
O7 Pd2 P3 C43 -40.90(16) . .
P4 Pd2 P3 C43 144.17(14) . .
P3 Pd2 P4 C55 -133.71(15) . .
Cl2 Pd2 P4 C55 40.54(15) . .
P3 Pd2 P4 C61 103.59(15) . .
Cl2 Pd2 P4 C61 -82.16(15) . .
P3 Pd2 P4 C35 -15.85(16) . .
Cl2 Pd2 P4 C35 158.40(16) . .
C49 P3 C34 N2 67.2(3) . .
C43 P3 C34 N2 178.8(2) . .
Pd2 P3 C34 N2 -60.5(3) . .
C55 P4 C35 N2 165.0(3) . .
C61 P4 C35 N2 -82.7(3) . .
Pd2 P4 C35 N2 37.9(3) . .
P4 C35 N2 C36 147.3(3) . .
P4 C35 N2 C34 -77.9(4) . .
P3 C34 N2 C36 -135.1(3) . .
P3 C34 N2 C35 90.2(3) . .
C35 N2 C36 C41 -98.4(5) . .
C34 N2 C36 C41 128.5(4) . .
C35 N2 C36 C37 85.2(5) . .
C34 N2 C36 C37 -47.9(5) . .
C41 C36 C37 C38 -0.3(7) . .
N2 C36 C37 C38 176.0(4) . .
C41 C36 C37 C42 175.2(4) . .
N2 C36 C37 C42 -8.5(7) . .
C36 C37 C38 C39 2.4(8) . .
C42 C37 C38 C39 -173.4(5) . .
C37 C38 C39 C40 -2.3(9) . .
C38 C39 C40 C41 0.2(10) . .
C37 C36 C41 O6 177.8(5) . .
N2 C36 C41 O6 1.2(7) . .
C37 C36 C41 C40 -1.8(7) . .
N2 C36 C41 C40 -178.5(5) . .
C39 C40 C41 O6 -177.8(6) . .
C39 C40 C41 C36 1.9(9) . .
C38 C37 C42 O5 -42.2(6) . .
C36 C37 C42 O5 142.3(4) . .
C38 C37 C42 O4 134.7(4) . .
C36 C37 C42 O4 -40.9(6) . .
O5 C42 O4 Pd1 8.4(6) . .
C37 C42 O4 Pd1 -168.3(3) . .
P2 Pd1 O4 C42 94.4(3) . .
Cl1 Pd1 O4 C42 -89.1(3) . .
C49 P3 C43 C44 155.0(3) . .
C34 P3 C43 C44 45.6(4) . .
Pd2 P3 C43 C44 -79.0(4) . .
C49 P3 C43 C48 -28.5(4) . .
C34 P3 C43 C48 -137.9(3) . .
Pd2 P3 C43 C48 97.6(3) . .
C48 C43 C44 C45 0.0(6) . .
P3 C43 C44 C45 176.6(3) . .
C43 C44 C45 C46 -0.5(7) . .
C44 C45 C46 C47 0.0(7) . .
C45 C46 C47 C48 1.1(7) . .
C46 C47 C48 C43 -1.7(7) . .
C44 C43 C48 C47 1.1(6) . .
P3 C43 C48 C47 -175.4(3) . .
C34 P3 C49 C50 50.1(4) . .
C43 P3 C49 C50 -60.2(4) . .
Pd2 P3 C49 C50 177.6(3) . .
C34 P3 C49 C54 -129.2(4) . .
C43 P3 C49 C54 120.6(4) . .
Pd2 P3 C49 C54 -1.7(4) . .
C54 C49 C50 C51 1.2(7) . .
P3 C49 C50 C51 -178.1(4) . .
C49 C50 C51 C52 -0.1(7) . .
C50 C51 C52 C53 -0.9(8) . .
C51 C52 C53 C54 0.8(9) . .
C52 C53 C54 C49 0.3(8) . .
C50 C49 C54 C53 -1.3(7) . .
P3 C49 C54 C53 178.0(4) . .
C61 P4 C55 C60 6.6(4) . .
C35 P4 C55 C60 116.3(4) . .
Pd2 P4 C55 C60 -115.5(3) . .
C61 P4 C55 C56 -171.0(3) . .
C35 P4 C55 C56 -61.4(4) . .
Pd2 P4 C55 C56 66.8(4) . .
C60 C55 C56 C57 -1.2(7) . .
P4 C55 C56 C57 176.6(4) . .
C55 C56 C57 C58 -0.8(7) . .
C56 C57 C58 C59 2.3(7) . .
C57 C58 C59 C60 -1.8(7) . .
C56 C55 C60 C59 1.6(6) . .
P4 C55 C60 C59 -176.0(3) . .
C58 C59 C60 C55 -0.2(7) . .
C55 P4 C61 C66 -121.2(4) . .
C35 P4 C61 C66 133.9(4) . .
Pd2 P4 C61 C66 6.4(4) . .
C55 P4 C61 C62 63.8(4) . .
C35 P4 C61 C62 -41.2(4) . .
Pd2 P4 C61 C62 -168.6(3) . .
C66 C61 C62 C63 -1.6(7) . .
P4 C61 C62 C63 173.5(4) . .
C61 C62 C63 C64 -0.5(8) . .
C62 C63 C64 C65 2.7(8) . .
C63 C64 C65 C66 -2.9(8) . .
C64 C65 C66 C61 0.8(7) . .
C62 C61 C66 C65 1.4(7) . .
P4 C61 C66 C65 -173.7(4) . .
O1 Pd3 P5 C82 -79.83(17) 13_656 .
P6 Pd3 P5 C82 96.26(15) . .
O1 Pd3 P5 C76 41.10(18) 13_656 .
P6 Pd3 P5 C76 -142.81(16) . .
O1 Pd3 P5 C67 158.51(18) 13_656 .
P6 Pd3 P5 C67 -25.39(17) . .
P5 Pd3 P6 C94 -105.76(15) . .
Cl3 Pd3 P6 C94 79.73(15) . .
P5 Pd3 P6 C88 130.73(15) . .
Cl3 Pd3 P6 C88 -43.78(16) . .
P5 Pd3 P6 C68 16.38(16) . .
Cl3 Pd3 P6 C68 -158.13(16) . .
C82 P5 C67 N3 -67.8(3) . .
C76 P5 C67 N3 177.7(3) . .
Pd3 P5 C67 N3 58.7(3) . .
C94 P6 C68 N3 84.3(3) . .
C88 P6 C68 N3 -163.0(3) . .
Pd3 P6 C68 N3 -38.9(3) . .
P5 C67 N3 C69 139.2(3) . .
P5 C67 N3 C68 -86.0(3) . .
P6 C68 N3 C69 -148.8(3) . .
P6 C68 N3 C67 77.1(4) . .
C67 N3 C69 C74 -127.7(4) . .
C68 N3 C69 C74 99.3(4) . .
C67 N3 C69 C70 48.6(5) . .
C68 N3 C69 C70 -84.4(5) . .
C74 C69 C70 C71 1.0(6) . .
N3 C69 C70 C71 -175.2(4) . .
C74 C69 C70 C75 -173.2(4) . .
N3 C69 C70 C75 10.7(6) . .
C69 C70 C71 C72 -3.0(7) . .
C75 C70 C71 C72 171.6(4) . .
C70 C71 C72 C73 2.3(7) . .
C71 C72 C73 C74 0.5(8) . .
C70 C69 C74 O9 -177.8(4) . .
N3 C69 C74 O9 -1.5(6) . .
C70 C69 C74 C73 1.8(7) . .
N3 C69 C74 C73 178.2(4) . .
C72 C73 C74 O9 177.1(4) . .
C72 C73 C74 C69 -2.5(7) . .
C69 C70 C75 O8 -138.2(5) . .
C71 C70 C75 O8 47.5(6) . .
C69 C70 C75 O7 45.0(5) . .
C71 C70 C75 O7 -129.3(4) . .
O8 C75 O7 Pd2 -8.1(6) . .
C70 C75 O7 Pd2 168.6(2) . .
P3 Pd2 O7 C75 -100.4(3) . .
Cl2 Pd2 O7 C75 85.7(3) . .
C82 P5 C76 C77 -166.7(4) . .
C67 P5 C76 C77 -55.5(4) . .
Pd3 P5 C76 C77 69.4(4) . .
C82 P5 C76 C81 19.2(4) . .
C67 P5 C76 C81 130.4(4) . .
Pd3 P5 C76 C81 -104.6(4) . .
C81 C76 C77 C78 -1.4(7) . .
P5 C76 C77 C78 -175.4(4) . .
C76 C77 C78 C79 0.8(8) . .
C77 C78 C79 C80 0.0(9) . .
C78 C79 C80 C81 -0.2(9) . .
C79 C80 C81 C76 -0.3(9) . .
C77 C76 C81 C80 1.1(7) . .
P5 C76 C81 C80 175.0(4) . .
C76 P5 C82 C83 -119.2(4) . .
C67 P5 C82 C83 129.3(4) . .
Pd3 P5 C82 C83 1.0(4) . .
C76 P5 C82 C87 60.7(4) . .
C67 P5 C82 C87 -50.8(4) . .
Pd3 P5 C82 C87 -179.1(3) . .
C87 C82 C83 C84 0.8(7) . .
P5 C82 C83 C84 -179.4(4) . .
C82 C83 C84 C85 -0.5(9) . .
C83 C84 C85 C86 0.6(11) . .
C84 C85 C86 C87 -1.0(11) . .
C85 C86 C87 C82 1.2(10) . .
C83 C82 C87 C86 -1.1(8) . .
P5 C82 C87 C86 179.0(4) . .
C94 P6 C88 C93 13.7(4) . .
C68 P6 C88 C93 -97.1(4) . .
Pd3 P6 C88 C93 137.1(3) . .
C94 P6 C88 C89 -171.7(4) . .
C68 P6 C88 C89 77.5(4) . .
Pd3 P6 C88 C89 -48.3(4) . .
C93 C88 C89 C90 1.8(8) . .
P6 C88 C89 C90 -173.1(4) . .
C88 C89 C90 C91 0.2(9) . .
C89 C90 C91 C92 -1.5(8) . .
C90 C91 C92 C93 0.9(8) . .
C89 C88 C93 C92 -2.4(7) . .
P6 C88 C93 C92 172.1(3) . .
C91 C92 C93 C88 1.1(7) . .
C88 P6 C94 C95 -68.7(4) . .
C68 P6 C94 C95 35.5(4) . .
Pd3 P6 C94 C95 164.0(4) . .
C88 P6 C94 C99 109.4(4) . .
C68 P6 C94 C99 -146.5(3) . .
Pd3 P6 C94 C99 -17.9(4) . .
C99 C94 C95 C96 -0.4(7) . .
P6 C94 C95 C96 177.7(4) . .
C94 C95 C96 C97 0.1(9) . .
C95 C96 C97 C98 0.4(9) . .
C96 C97 C98 C99 -0.6(9) . .
C97 C98 C99 C94 0.3(8) . .
C95 C94 C99 C98 0.2(7) . .
P6 C94 C99 C98 -178.0(4) . .
C102 C103 O10 C104 -115(9) . .
C103 O10 C104 C105 86(11) . .
