#------------------------------------------------------------------------------
#$Date: 2019-11-23 21:19:39 +0200 (Sat, 23 Nov 2019) $
#$Revision: 235053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/34/1553490.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1553490
loop_
_publ_author_name
'Naito, Masaya'
'Komiya, Naruyoshi'
'Naota, Takeshi'
_publ_section_title
;
 Homochiral association of binuclear
 trans-bis(β-iminoaryloxy)palladium(ii) complexes doubly linked with
 m-xylylene spacers: drastic linker-dependence of the association
 chirality of chiral clothespin-shaped molecules
;
_journal_issue                   10
_journal_name_full               'Organic Chemistry Frontiers'
_journal_page_first              1286
_journal_paper_doi               10.1039/C6QO00315J
_journal_volume                  3
_journal_year                    2016
_chemical_formula_moiety         'C60 H44 N4 O4 Pd2'
_chemical_formula_sum            'C60 H44 N4 O4 Pd2'
_chemical_formula_weight         1097.83
_chemical_name_common            2PdNAmX-2
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      56
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2016-04-30 deposited with the CCDC.
2016-08-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            12
_cell_length_a                   20.2007(6)
_cell_length_b                   25.2676(7)
_cell_length_c                   31.3498(8)
_cell_measurement_reflns_used    112720
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      3.06
_cell_volume                     16001.7(8)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1796
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            270470
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.724
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             6672.00
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.180
_refine_diff_density_min         -1.870
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     946
_refine_ls_number_reflns         18213
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0687
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1066P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1993
_reflns_number_gt                11469
_reflns_number_total             18213
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c6qo00315j2.cif
_cod_data_source_block           2PdNAmX-2
_cod_database_code               1553490
_solvent_exptl_crystal_recrystallization_method CHCl3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,+Y,1/2+Z
3 +X,1/2-Y,1/2+Z
4 1/2-X,1/2-Y,+Z
5 -X,-Y,-Z
6 1/2+X,-Y,1/2-Z
7 -X,1/2+Y,1/2-Z
8 1/2+X,1/2+Y,-Z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Pd1 Pd 0.82037(2) 0.481412(17) 0.115568(14) 0.03149(13) Uani 1.0 8 d .
Pd2 Pd 0.74853(3) 0.667814(17) 0.075143(14) 0.03518(14) Uani 1.0 8 d .
Pd3 Pd 0.78265(2) 0.349037(17) 0.129947(14) 0.03122(13) Uani 1.0 8 d .
O1 O 0.7225(2) 0.49171(15) 0.11374(12) 0.0352(10) Uani 1.0 8 d .
O2 O 0.9166(2) 0.46877(15) 0.11903(12) 0.0385(10) Uani 1.0 8 d .
O3 O 0.7248(3) 0.65243(16) 0.13586(13) 0.0420(11) Uani 1.0 8 d .
O4 O 0.7703(3) 0.67928(16) 0.01469(13) 0.0441(11) Uani 1.0 8 d .
O5 O 0.8347(2) 0.37283(15) 0.17963(12) 0.0366(10) Uani 1.0 8 d .
O6 O 0.7317(2) 0.32272(16) 0.08087(12) 0.0364(10) Uani 1.0 8 d .
N1 N 0.8222(3) 0.50881(17) 0.17628(14) 0.0315(11) Uani 1.0 8 d .
N2 N 0.8189(3) 0.45626(18) 0.05470(16) 0.0362(12) Uani 1.0 8 d .
N3 N 0.6598(3) 0.64175(19) 0.05592(14) 0.0379(13) Uani 1.0 8 d .
N4 N 0.8334(3) 0.70061(18) 0.09448(14) 0.0378(13) Uani 1.0 8 d .
N5 N 0.6979(3) 0.36948(17) 0.15889(14) 0.0306(11) Uani 1.0 8 d .
N6 N 0.8673(3) 0.33131(17) 0.09875(15) 0.0327(11) Uani 1.0 8 d .
C1 C 0.6835(3) 0.5055(2) 0.14454(18) 0.0342(14) Uani 1.0 8 d .
C2 C 0.7027(3) 0.5191(2) 0.18632(18) 0.0326(13) Uani 1.0 8 d .
C3 C 0.6524(3) 0.5333(3) 0.21778(18) 0.0350(14) Uani 1.0 8 d .
C4 C 0.6676(4) 0.5474(3) 0.26114(19) 0.0418(15) Uani 1.0 8 d .
C5 C 0.6184(4) 0.5624(3) 0.2891(2) 0.0446(16) Uani 1.0 8 d .
C6 C 0.5526(4) 0.5618(3) 0.2766(2) 0.0449(16) Uani 1.0 8 d .
C7 C 0.5360(4) 0.5475(3) 0.2356(2) 0.0437(16) Uani 1.0 8 d .
C8 C 0.5851(3) 0.5333(3) 0.2059(2) 0.0394(15) Uani 1.0 8 d .
C9 C 0.5677(3) 0.5200(3) 0.16403(19) 0.0392(15) Uani 1.0 8 d .
C10 C 0.6144(3) 0.5068(2) 0.13375(19) 0.0344(14) Uani 1.0 8 d .
C11 C 0.7708(3) 0.5210(2) 0.19837(19) 0.0341(14) Uani 1.0 8 d .
C12 C 0.9577(4) 0.4560(3) 0.08798(19) 0.0380(14) Uani 1.0 8 d .
C13 C 0.9395(3) 0.4464(2) 0.04505(17) 0.0327(14) Uani 1.0 8 d .
C14 C 0.9915(4) 0.4357(3) 0.01419(19) 0.0383(15) Uani 1.0 8 d .
C15 C 0.9792(4) 0.4313(3) -0.03070(18) 0.0390(15) Uani 1.0 8 d .
C16 C 1.0304(4) 0.4209(3) -0.0585(3) 0.0482(17) Uani 1.0 8 d .
C17 C 1.0960(4) 0.4153(3) -0.0450(2) 0.0464(17) Uani 1.0 8 d .
C18 C 1.1094(4) 0.4202(3) -0.0020(3) 0.0444(16) Uani 1.0 8 d .
C19 C 1.0585(4) 0.4314(3) 0.02790(19) 0.0395(15) Uani 1.0 8 d .
C20 C 1.0736(4) 0.4395(3) 0.0716(2) 0.0436(16) Uani 1.0 8 d .
C21 C 1.0261(3) 0.4519(3) 0.09979(19) 0.0410(15) Uani 1.0 8 d .
C22 C 0.8718(3) 0.4454(2) 0.03247(19) 0.0334(14) Uani 1.0 8 d .
C23 C 0.6657(4) 0.6557(2) 0.14966(18) 0.0349(14) Uani 1.0 8 d .
C24 C 0.6061(4) 0.6515(3) 0.12606(18) 0.0366(15) Uani 1.0 8 d .
C25 C 0.5436(4) 0.6624(3) 0.14578(19) 0.0378(15) Uani 1.0 8 d .
C26 C 0.4833(4) 0.6628(4) 0.1228(3) 0.063(3) Uani 1.0 8 d .
C27 C 0.4241(4) 0.6774(4) 0.1410(3) 0.083(3) Uani 1.0 8 d .
C28 C 0.4230(5) 0.6915(4) 0.1841(3) 0.076(3) Uani 1.0 8 d .
C29 C 0.4798(4) 0.6908(3) 0.2072(2) 0.0490(17) Uani 1.0 8 d .
C30 C 0.5402(4) 0.6759(3) 0.18900(19) 0.0380(15) Uani 1.0 8 d .
C31 C 0.5994(4) 0.6761(3) 0.21327(18) 0.0418(16) Uani 1.0 8 d .
C32 C 0.6587(4) 0.6656(3) 0.1952(2) 0.0425(16) Uani 1.0 8 d .
C33 C 0.6105(4) 0.6380(3) 0.08050(19) 0.0410(16) Uani 1.0 8 d .
C34 C 0.8213(4) 0.7035(3) -0.00102(19) 0.0404(16) Uani 1.0 8 d .
C35 C 0.8745(4) 0.7252(3) 0.02261(18) 0.0384(15) Uani 1.0 8 d .
C36 C 0.9265(4) 0.7539(3) 0.00101(18) 0.0407(16) Uani 1.0 8 d .
C37 C 0.9810(3) 0.7784(3) 0.0220(2) 0.0450(16) Uani 1.0 8 d .
C38 C 1.0247(4) 0.8083(4) 0.0010(2) 0.059(2) Uani 1.0 8 d .
C39 C 1.0199(4) 0.8158(4) -0.0438(2) 0.058(2) Uani 1.0 8 d .
C40 C 0.9712(4) 0.7911(3) -0.0653(2) 0.0546(19) Uani 1.0 8 d .
C41 C 0.9238(4) 0.7603(3) -0.04440(19) 0.0439(16) Uani 1.0 8 d .
C42 C 0.8707(4) 0.7353(3) -0.0668(2) 0.0499(18) Uani 1.0 8 d .
C43 C 0.8217(4) 0.7072(3) -0.04679(19) 0.0479(17) Uani 1.0 8 d .
C44 C 0.8759(4) 0.7227(3) 0.06875(18) 0.0377(15) Uani 1.0 8 d .
C45 C 0.8871(3) 0.5203(2) 0.19517(18) 0.0329(13) Uani 1.0 8 d .
C46 C 0.9112(3) 0.5755(2) 0.18480(17) 0.0315(13) Uani 1.0 8 d .
C47 C 0.8715(3) 0.6138(2) 0.16507(16) 0.0318(13) Uani 1.0 8 d .
C48 C 0.8943(4) 0.6656(2) 0.15835(17) 0.0352(15) Uani 1.0 8 d .
C49 C 0.9577(4) 0.6782(3) 0.17029(18) 0.0409(16) Uani 1.0 8 d .
C50 C 0.9985(4) 0.6408(3) 0.1899(2) 0.0465(16) Uani 1.0 8 d .
C51 C 0.9757(3) 0.5897(3) 0.19630(19) 0.0388(15) Uani 1.0 8 d .
C52 C 0.8482(3) 0.7073(2) 0.14038(17) 0.0327(13) Uani 1.0 8 d .
C53 C 0.7551(3) 0.4484(3) 0.03188(19) 0.0378(14) Uani 1.0 8 d .
C54 C 0.7357(3) 0.4951(3) 0.00472(18) 0.0376(15) Uani 1.0 8 d .
C55 C 0.7055(3) 0.5402(3) 0.02121(19) 0.0374(14) Uani 1.0 8 d .
C56 C 0.6881(4) 0.5822(3) -0.00526(19) 0.0390(15) Uani 1.0 8 d .
C57 C 0.7018(4) 0.5791(3) -0.04881(19) 0.0507(19) Uani 1.0 8 d .
C58 C 0.7315(4) 0.5338(3) -0.0658(2) 0.057(2) Uani 1.0 8 d .
C59 C 0.7479(4) 0.4925(3) -0.0399(2) 0.0493(18) Uani 1.0 8 d .
C60 C 0.6486(4) 0.6285(3) 0.01081(18) 0.0418(16) Uani 1.0 8 d .
C61 C 0.8130(3) 0.3886(3) 0.21626(19) 0.0362(14) Uani 1.0 8 d .
C62 C 0.7466(3) 0.3956(3) 0.22786(17) 0.0346(14) Uani 1.0 8 d .
C63 C 0.7286(3) 0.4124(2) 0.27086(18) 0.0341(14) Uani 1.0 8 d .
C64 C 0.6635(4) 0.4169(3) 0.28616(19) 0.0431(16) Uani 1.0 8 d .
C65 C 0.6485(4) 0.4323(3) 0.32629(18) 0.0471(17) Uani 1.0 8 d .
C66 C 0.6999(4) 0.4446(3) 0.3553(2) 0.0550(19) Uani 1.0 8 d .
C67 C 0.7635(4) 0.4402(3) 0.3420(2) 0.0505(18) Uani 1.0 8 d .
C68 C 0.7800(4) 0.4245(3) 0.30041(19) 0.0414(15) Uani 1.0 8 d .
C69 C 0.8464(4) 0.4181(3) 0.2874(2) 0.0464(17) Uani 1.0 8 d .
C70 C 0.8638(4) 0.4010(3) 0.24766(19) 0.0409(15) Uani 1.0 8 d .
C71 C 0.6941(3) 0.3887(2) 0.19734(17) 0.0326(13) Uani 1.0 8 d .
C72 C 0.7522(3) 0.3184(3) 0.04080(18) 0.0335(14) Uani 1.0 8 d .
C73 C 0.8185(3) 0.3205(3) 0.02780(17) 0.0299(13) Uani 1.0 8 d .
C74 C 0.8340(3) 0.3179(3) -0.01726(19) 0.0376(15) Uani 1.0 8 d .
C75 C 0.8988(4) 0.3192(3) -0.03415(19) 0.0380(15) Uani 1.0 8 d .
C76 C 0.9103(4) 0.3155(3) -0.0777(2) 0.0484(17) Uani 1.0 8 d .
C77 C 0.8590(4) 0.3135(3) -0.1063(2) 0.0493(18) Uani 1.0 8 d .
C78 C 0.7941(4) 0.3123(3) -0.0912(2) 0.0504(18) Uani 1.0 8 d .
C79 C 0.7805(3) 0.3143(3) -0.04736(19) 0.0380(15) Uani 1.0 8 d .
C80 C 0.7148(4) 0.3108(3) -0.03201(19) 0.0416(15) Uani 1.0 8 d .
C81 C 0.7006(3) 0.3126(3) 0.00997(18) 0.0375(14) Uani 1.0 8 d .
C82 C 0.8717(3) 0.3220(3) 0.05911(19) 0.0361(14) Uani 1.0 8 d .
C83 C 0.6323(3) 0.3673(3) 0.13619(17) 0.0348(14) Uani 1.0 8 d .
C84 C 0.5905(3) 0.3213(2) 0.15037(18) 0.0309(13) Uani 1.0 8 d .
C85 C 0.6025(3) 0.2702(3) 0.13331(16) 0.0312(13) Uani 1.0 8 d .
C86 C 0.5643(3) 0.2278(2) 0.14485(17) 0.0303(13) Uani 1.0 8 d .
C87 C 0.5148(3) 0.2348(3) 0.17485(18) 0.0403(15) Uani 1.0 8 d .
C88 C 0.5032(4) 0.2843(3) 0.19260(19) 0.0425(16) Uani 1.0 8 d .
C89 C 0.5402(4) 0.3277(3) 0.17994(19) 0.0422(16) Uani 1.0 8 d .
C90 C 0.9287(3) 0.3264(3) 0.12360(19) 0.0381(15) Uani 1.0 8 d .
H4 H 0.7122 0.5462 0.2707 0.0501 Uiso 1.0 8 calc R
H5 H 0.6297 0.5732 0.3172 0.0536 Uiso 1.0 8 calc R
H6 H 0.5189 0.5713 0.2964 0.0539 Uiso 1.0 8 calc R
H7 H 0.4908 0.5471 0.2273 0.0524 Uiso 1.0 8 calc R
H9 H 0.5222 0.5201 0.1562 0.0471 Uiso 1.0 8 calc R
H10 H 0.6007 0.4985 0.1055 0.0413 Uiso 1.0 8 calc R
H11 H 0.7793 0.5329 0.2266 0.0409 Uiso 1.0 8 calc R
H15 H 0.9355 0.4355 -0.0414 0.0468 Uiso 1.0 8 calc R
H16 H 1.0208 0.4173 -0.0880 0.0578 Uiso 1.0 8 calc R
H17 H 1.1304 0.4084 -0.0649 0.0557 Uiso 1.0 8 calc R
H18 H 1.1536 0.4159 0.0078 0.0533 Uiso 1.0 8 calc R
H20 H 1.1181 0.4362 0.0810 0.0524 Uiso 1.0 8 calc R
H21 H 1.0382 0.4581 0.1286 0.0492 Uiso 1.0 8 calc R
H22 H 0.8640 0.4355 0.0037 0.0401 Uiso 1.0 8 calc R
H26 H 0.4836 0.6525 0.0936 0.0756 Uiso 1.0 8 calc R
H27 H 0.3846 0.6780 0.1246 0.0995 Uiso 1.0 8 calc R
H28 H 0.3825 0.7015 0.1972 0.0915 Uiso 1.0 8 calc R
H29 H 0.4785 0.7007 0.2365 0.0588 Uiso 1.0 8 calc R
H31 H 0.5974 0.6839 0.2429 0.0502 Uiso 1.0 8 calc R
H32 H 0.6970 0.6645 0.2128 0.0510 Uiso 1.0 8 calc R
H33 H 0.5710 0.6247 0.0679 0.0492 Uiso 1.0 8 calc R
H37 H 0.9865 0.7733 0.0518 0.0540 Uiso 1.0 8 calc R
H38 H 1.0595 0.8249 0.0164 0.0710 Uiso 1.0 8 calc R
H39 H 1.0506 0.8379 -0.0583 0.0698 Uiso 1.0 8 calc R
H40 H 0.9690 0.7947 -0.0954 0.0656 Uiso 1.0 8 calc R
H42 H 0.8693 0.7383 -0.0970 0.0599 Uiso 1.0 8 calc R
H43 H 0.7882 0.6902 -0.0631 0.0575 Uiso 1.0 8 calc R
H44 H 0.9128 0.7393 0.0820 0.0452 Uiso 1.0 8 calc R
H45A H 0.9197 0.4942 0.1845 0.0394 Uiso 1.0 8 calc R
H45B H 0.8841 0.5162 0.2265 0.0394 Uiso 1.0 8 calc R
H47 H 0.8282 0.6045 0.1560 0.0382 Uiso 1.0 8 calc R
H49 H 0.9741 0.7129 0.1651 0.0491 Uiso 1.0 8 calc R
H50 H 1.0419 0.6503 0.1988 0.0558 Uiso 1.0 8 calc R
H51 H 1.0041 0.5640 0.2087 0.0466 Uiso 1.0 8 calc R
H52A H 0.8061 0.7065 0.1565 0.0393 Uiso 1.0 8 calc R
H52B H 0.8684 0.7426 0.1448 0.0393 Uiso 1.0 8 calc R
H53A H 0.7197 0.4418 0.0531 0.0454 Uiso 1.0 8 calc R
H53B H 0.7586 0.4167 0.0135 0.0454 Uiso 1.0 8 calc R
H55 H 0.6967 0.5423 0.0509 0.0449 Uiso 1.0 8 calc R
H57 H 0.6908 0.6079 -0.0670 0.0608 Uiso 1.0 8 calc R
H58 H 0.7404 0.5318 -0.0955 0.0689 Uiso 1.0 8 calc R
H59 H 0.7677 0.4617 -0.0517 0.0592 Uiso 1.0 8 calc R
H60A H 0.6595 0.6599 -0.0068 0.0501 Uiso 1.0 8 calc R
H60B H 0.6010 0.6208 0.0067 0.0501 Uiso 1.0 8 calc R
H64 H 0.6281 0.4086 0.2673 0.0518 Uiso 1.0 8 calc R
H65 H 0.6036 0.4348 0.3350 0.0565 Uiso 1.0 8 calc R
H66 H 0.6900 0.4556 0.3836 0.0660 Uiso 1.0 8 calc R
H67 H 0.7982 0.4480 0.3615 0.0606 Uiso 1.0 8 calc R
H69 H 0.8805 0.4262 0.3072 0.0557 Uiso 1.0 8 calc R
H70 H 0.9092 0.3971 0.2405 0.0491 Uiso 1.0 8 calc R
H71 H 0.6513 0.3995 0.2064 0.0391 Uiso 1.0 8 calc R
H75 H 0.9353 0.3228 -0.0153 0.0456 Uiso 1.0 8 calc R
H76 H 0.9546 0.3144 -0.0879 0.0581 Uiso 1.0 8 calc R
H77 H 0.8676 0.3130 -0.1361 0.0592 Uiso 1.0 8 calc R
H78 H 0.7585 0.3101 -0.1110 0.0605 Uiso 1.0 8 calc R
H80 H 0.6796 0.3070 -0.0519 0.0499 Uiso 1.0 8 calc R
H81 H 0.6559 0.3101 0.0191 0.0450 Uiso 1.0 8 calc R
H82 H 0.9150 0.3151 0.0486 0.0433 Uiso 1.0 8 calc R
H83A H 0.6079 0.4006 0.1416 0.0417 Uiso 1.0 8 calc R
H83B H 0.6401 0.3646 0.1051 0.0417 Uiso 1.0 8 calc R
H85 H 0.6377 0.2654 0.1135 0.0375 Uiso 1.0 8 calc R
H87 H 0.4885 0.2055 0.1834 0.0484 Uiso 1.0 8 calc R
H88 H 0.4697 0.2885 0.2136 0.0511 Uiso 1.0 8 calc R
H89 H 0.5311 0.3616 0.1915 0.0506 Uiso 1.0 8 calc R
H90A H 0.9295 0.3542 0.1459 0.0457 Uiso 1.0 8 calc R
H90B H 0.9670 0.3323 0.1045 0.0457 Uiso 1.0 8 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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pd Pd -0.9988 1.0072
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Pd1 O2 177.63(16) yes . .
O1 Pd1 N1 90.02(18) yes . .
O1 Pd1 N2 89.98(18) yes . .
O2 Pd1 N1 89.19(18) yes . .
O2 Pd1 N2 90.88(18) yes . .
N1 Pd1 N2 178.42(18) yes . .
O3 Pd2 O4 177.06(17) yes . .
O3 Pd2 N3 90.45(18) yes . .
O3 Pd2 N4 89.87(18) yes . .
O4 Pd2 N3 87.62(19) yes . .
O4 Pd2 N4 92.26(19) yes . .
N3 Pd2 N4 174.7(2) yes . .
O5 Pd3 O6 177.97(17) yes . .
O5 Pd3 N5 91.11(18) yes . .
O5 Pd3 N6 89.91(18) yes . .
O6 Pd3 N5 89.66(18) yes . .
O6 Pd3 N6 89.39(18) yes . .
N5 Pd3 N6 177.23(18) yes . .
Pd1 O1 C1 128.1(4) yes . .
Pd1 O2 C12 128.2(4) yes . .
Pd2 O3 C23 122.4(4) yes . .
Pd2 O4 C34 127.9(4) yes . .
Pd3 O5 C61 127.9(4) yes . .
Pd3 O6 C72 127.2(4) yes . .
Pd1 N1 C11 125.0(4) yes . .
Pd1 N1 C45 117.6(4) yes . .
C11 N1 C45 117.2(5) yes . .
Pd1 N2 C22 124.2(4) yes . .
Pd1 N2 C53 120.7(4) yes . .
C22 N2 C53 115.1(5) yes . .
Pd2 N3 C33 123.2(4) yes . .
Pd2 N3 C60 120.1(4) yes . .
C33 N3 C60 116.6(6) yes . .
Pd2 N4 C44 123.7(4) yes . .
Pd2 N4 C52 121.0(4) yes . .
C44 N4 C52 114.8(5) yes . .
Pd3 N5 C71 124.5(4) yes . .
Pd3 N5 C83 121.9(4) yes . .
C71 N5 C83 113.5(5) yes . .
Pd3 N6 C82 125.1(5) yes . .
Pd3 N6 C90 118.5(4) yes . .
C82 N6 C90 116.4(5) yes . .
O1 C1 C2 126.3(6) yes . .
O1 C1 C10 115.0(5) yes . .
C2 C1 C10 118.7(6) yes . .
C1 C2 C3 119.8(6) yes . .
C1 C2 C11 121.3(6) yes . .
C3 C2 C11 118.9(5) yes . .
C2 C3 C4 123.4(6) yes . .
C2 C3 C8 119.5(6) yes . .
C4 C3 C8 117.1(6) yes . .
C3 C4 C5 121.0(6) yes . .
C4 C5 C6 120.6(6) yes . .
C5 C6 C7 120.0(6) yes . .
C6 C7 C8 120.9(6) yes . .
C3 C8 C7 120.2(6) yes . .
C3 C8 C9 119.4(6) yes . .
C7 C8 C9 120.4(6) yes . .
C8 C9 C10 122.1(6) yes . .
C1 C10 C9 120.5(6) yes . .
N1 C11 C2 128.9(6) yes . .
O2 C12 C13 125.4(6) yes . .
O2 C12 C21 115.7(6) yes . .
C13 C12 C21 118.9(6) yes . .
C12 C13 C14 118.4(6) yes . .
C12 C13 C22 121.1(6) yes . .
C14 C13 C22 120.4(5) yes . .
C13 C14 C15 122.9(6) yes . .
C13 C14 C19 120.0(6) yes . .
C15 C14 C19 117.0(6) yes . .
C14 C15 C16 120.4(6) yes . .
C15 C16 C17 122.7(7) yes . .
C16 C17 C18 118.3(7) yes . .
C17 C18 C19 121.3(7) yes . .
C14 C19 C18 120.3(6) yes . .
C14 C19 C20 119.1(6) yes . .
C18 C19 C20 120.6(6) yes . .
C19 C20 C21 121.0(6) yes . .
C12 C21 C20 122.4(6) yes . .
N2 C22 C13 129.4(6) yes . .
O3 C23 C24 127.9(6) yes . .
O3 C23 C32 115.9(6) yes . .
C24 C23 C32 116.2(6) yes . .
C23 C24 C25 120.6(6) yes . .
C23 C24 C33 118.3(6) yes . .
C25 C24 C33 121.1(6) yes . .
C24 C25 C26 122.7(6) yes . .
C24 C25 C30 120.5(6) yes . .
C26 C25 C30 116.7(6) yes . .
C25 C26 C27 122.5(7) yes . .
C26 C27 C28 119.0(8) yes . .
C27 C28 C29 120.1(8) yes . .
C28 C29 C30 121.4(7) yes . .
C25 C30 C29 120.3(6) yes . .
C25 C30 C31 118.6(6) yes . .
C29 C30 C31 121.0(6) yes . .
C30 C31 C32 121.5(6) yes . .
C23 C32 C31 122.1(7) yes . .
N3 C33 C24 128.4(7) yes . .
O4 C34 C35 126.0(6) yes . .
O4 C34 C43 114.5(6) yes . .
C35 C34 C43 119.5(6) yes . .
C34 C35 C36 120.1(6) yes . .
C34 C35 C44 121.4(6) yes . .
C36 C35 C44 118.4(6) yes . .
C35 C36 C37 124.4(6) yes . .
C35 C36 C41 119.7(6) yes . .
C37 C36 C41 115.9(6) yes . .
C36 C37 C38 122.1(6) yes . .
C37 C38 C39 121.1(7) yes . .
C38 C39 C40 118.9(7) yes . .
C39 C40 C41 121.6(6) yes . .
C36 C41 C40 120.2(6) yes . .
C36 C41 C42 117.7(6) yes . .
C40 C41 C42 122.0(6) yes . .
C41 C42 C43 123.2(6) yes . .
C34 C43 C42 119.6(6) yes . .
N4 C44 C35 128.6(6) yes . .
N1 C45 C46 112.5(5) yes . .
C45 C46 C47 123.2(6) yes . .
C45 C46 C51 118.8(5) yes . .
C47 C46 C51 118.0(5) yes . .
C46 C47 C48 121.6(6) yes . .
C47 C48 C49 118.8(6) yes . .
C47 C48 C52 120.2(6) yes . .
C49 C48 C52 120.9(5) yes . .
C48 C49 C50 120.9(6) yes . .
C49 C50 C51 119.9(6) yes . .
C46 C51 C50 120.9(6) yes . .
N4 C52 C48 113.9(5) yes . .
N2 C53 C54 113.1(5) yes . .
C53 C54 C55 123.0(6) yes . .
C53 C54 C59 118.3(6) yes . .
C55 C54 C59 118.7(6) yes . .
C54 C55 C56 120.9(6) yes . .
C55 C56 C57 119.3(6) yes . .
C55 C56 C60 121.9(6) yes . .
C57 C56 C60 118.5(6) yes . .
C56 C57 C58 120.3(6) yes . .
C57 C58 C59 120.3(6) yes . .
C54 C59 C58 120.6(7) yes . .
N3 C60 C56 114.7(5) yes . .
O5 C61 C62 126.5(6) yes . .
O5 C61 C70 115.3(6) yes . .
C62 C61 C70 118.2(6) yes . .
C61 C62 C63 121.0(6) yes . .
C61 C62 C71 121.2(5) yes . .
C63 C62 C71 117.7(6) yes . .
C62 C63 C64 124.9(6) yes . .
C62 C63 C68 118.7(6) yes . .
C64 C63 C68 116.3(6) yes . .
C63 C64 C65 123.4(7) yes . .
C64 C65 C66 119.9(7) yes . .
C65 C66 C67 118.6(6) yes . .
C66 C67 C68 122.2(7) yes . .
C63 C68 C67 119.5(6) yes . .
C63 C68 C69 118.7(6) yes . .
C67 C68 C69 121.7(6) yes . .
C68 C69 C70 123.1(7) yes . .
C61 C70 C69 120.2(6) yes . .
N5 C71 C62 128.1(6) yes . .
O6 C72 C73 124.8(6) yes . .
O6 C72 C81 114.9(6) yes . .
C73 C72 C81 120.3(6) yes . .
C72 C73 C74 119.2(6) yes . .
C72 C73 C82 120.7(5) yes . .
C74 C73 C82 120.0(6) yes . .
C73 C74 C75 124.4(6) yes . .
C73 C74 C79 118.7(6) yes . .
C75 C74 C79 116.9(6) yes . .
C74 C75 C76 121.5(6) yes . .
C75 C76 C77 121.2(7) yes . .
C76 C77 C78 119.4(6) yes . .
C77 C78 C79 120.9(7) yes . .
C74 C79 C78 120.0(6) yes . .
C74 C79 C80 119.1(6) yes . .
C78 C79 C80 120.9(6) yes . .
C79 C80 C81 122.0(6) yes . .
C72 C81 C80 120.5(6) yes . .
N6 C82 C73 127.9(6) yes . .
N5 C83 C84 112.5(5) yes . .
C83 C84 C85 119.8(5) yes . .
C83 C84 C89 121.4(5) yes . .
C85 C84 C89 118.9(6) yes . .
C84 C85 C86 121.1(5) yes . .
C85 C86 C87 119.1(6) yes . .
C85 C86 C90 122.2(5) yes . 4_655
C87 C86 C90 118.5(5) yes . 4_655
C86 C87 C88 120.6(6) yes . .
C87 C88 C89 120.5(6) yes . .
C84 C89 C88 119.8(6) yes . .
N6 C90 C86 112.6(5) yes . 4_655
C3 C4 H4 119.494 no . .
C5 C4 H4 119.501 no . .
C4 C5 H5 119.705 no . .
C6 C5 H5 119.691 no . .
C5 C6 H6 120.004 no . .
C7 C6 H6 119.991 no . .
C6 C7 H7 119.528 no . .
C8 C7 H7 119.545 no . .
C8 C9 H9 118.941 no . .
C10 C9 H9 118.920 no . .
C1 C10 H10 119.738 no . .
C9 C10 H10 119.742 no . .
N1 C11 H11 115.562 no . .
C2 C11 H11 115.549 no . .
C14 C15 H15 119.812 no . .
C16 C15 H15 119.806 no . .
C15 C16 H16 118.677 no . .
C17 C16 H16 118.672 no . .
C16 C17 H17 120.878 no . .
C18 C17 H17 120.862 no . .
C17 C18 H18 119.364 no . .
C19 C18 H18 119.359 no . .
C19 C20 H20 119.505 no . .
C21 C20 H20 119.499 no . .
C12 C21 H21 118.793 no . .
C20 C21 H21 118.785 no . .
N2 C22 H22 115.283 no . .
C13 C22 H22 115.305 no . .
C25 C26 H26 118.739 no . .
C27 C26 H26 118.733 no . .
C26 C27 H27 120.530 no . .
C28 C27 H27 120.505 no . .
C27 C28 H28 119.968 no . .
C29 C28 H28 119.955 no . .
C28 C29 H29 119.295 no . .
C30 C29 H29 119.281 no . .
C30 C31 H31 119.273 no . .
C32 C31 H31 119.271 no . .
C23 C32 H32 118.945 no . .
C31 C32 H32 118.955 no . .
N3 C33 H33 115.799 no . .
C24 C33 H33 115.770 no . .
C36 C37 H37 118.947 no . .
C38 C37 H37 118.937 no . .
C37 C38 H38 119.446 no . .
C39 C38 H38 119.448 no . .
C38 C39 H39 120.542 no . .
C40 C39 H39 120.544 no . .
C39 C40 H40 119.225 no . .
C41 C40 H40 119.201 no . .
C41 C42 H42 118.433 no . .
C43 C42 H42 118.412 no . .
C34 C43 H43 120.186 no . .
C42 C43 H43 120.167 no . .
N4 C44 H44 115.697 no . .
C35 C44 H44 115.686 no . .
N1 C45 H45A 109.087 no . .
N1 C45 H45B 109.086 no . .
C46 C45 H45A 109.104 no . .
C46 C45 H45B 109.106 no . .
H45A C45 H45B 107.829 no . .
C46 C47 H47 119.188 no . .
C48 C47 H47 119.224 no . .
C48 C49 H49 119.564 no . .
C50 C49 H49 119.552 no . .
C49 C50 H50 120.077 no . .
C51 C50 H50 120.072 no . .
C46 C51 H51 119.562 no . .
C50 C51 H51 119.569 no . .
N4 C52 H52A 108.766 no . .
N4 C52 H52B 108.772 no . .
C48 C52 H52A 108.777 no . .
C48 C52 H52B 108.762 no . .
H52A C52 H52B 107.664 no . .
N2 C53 H53A 108.953 no . .
N2 C53 H53B 108.955 no . .
C54 C53 H53A 108.956 no . .
C54 C53 H53B 108.953 no . .
H53A C53 H53B 107.778 no . .
C54 C55 H55 119.557 no . .
C56 C55 H55 119.546 no . .
C56 C57 H57 119.882 no . .
C58 C57 H57 119.866 no . .
C57 C58 H58 119.849 no . .
C59 C58 H58 119.858 no . .
C54 C59 H59 119.708 no . .
C58 C59 H59 119.729 no . .
N3 C60 H60A 108.594 no . .
N3 C60 H60B 108.593 no . .
C56 C60 H60A 108.596 no . .
C56 C60 H60B 108.602 no . .
H60A C60 H60B 107.555 no . .
C63 C64 H64 118.304 no . .
C65 C64 H64 118.318 no . .
C64 C65 H65 120.053 no . .
C66 C65 H65 120.047 no . .
C65 C66 H66 120.672 no . .
C67 C66 H66 120.684 no . .
C66 C67 H67 118.885 no . .
C68 C67 H67 118.876 no . .
C68 C69 H69 118.464 no . .
C70 C69 H69 118.467 no . .
C61 C70 H70 119.890 no . .
C69 C70 H70 119.901 no . .
N5 C71 H71 115.940 no . .
C62 C71 H71 115.964 no . .
C74 C75 H75 119.242 no . .
C76 C75 H75 119.222 no . .
C75 C76 H76 119.404 no . .
C77 C76 H76 119.398 no . .
C76 C77 H77 120.288 no . .
C78 C77 H77 120.287 no . .
C77 C78 H78 119.547 no . .
C79 C78 H78 119.552 no . .
C79 C80 H80 118.999 no . .
C81 C80 H80 118.991 no . .
C72 C81 H81 119.726 no . .
C80 C81 H81 119.738 no . .
N6 C82 H82 116.073 no . .
C73 C82 H82 116.073 no . .
N5 C83 H83A 109.101 no . .
N5 C83 H83B 109.107 no . .
C84 C83 H83A 109.097 no . .
C84 C83 H83B 109.111 no . .
H83A C83 H83B 107.847 no . .
C84 C85 H85 119.447 no . .
C86 C85 H85 119.453 no . .
C86 C87 H87 119.693 no . .
C88 C87 H87 119.696 no . .
C87 C88 H88 119.762 no . .
C89 C88 H88 119.780 no . .
C84 C89 H89 120.112 no . .
C88 C89 H89 120.091 no . .
N6 C90 H90A 109.068 no . .
N6 C90 H90B 109.057 no . .
C86 C90 H90A 109.071 no 4_655 .
C86 C90 H90B 109.089 no 4_655 .
H90A C90 H90B 107.822 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Pd1 O1 1.994(4) yes .
Pd1 O2 1.974(5) yes .
Pd1 N1 2.026(5) yes .
Pd1 N2 2.011(5) yes .
Pd2 O3 2.001(5) yes .
Pd2 O4 1.967(5) yes .
Pd2 N3 2.002(6) yes .
Pd2 N4 1.999(6) yes .
Pd3 O5 1.973(4) yes .
Pd3 O6 1.967(4) yes .
Pd3 N5 2.005(5) yes .
Pd3 N6 2.020(5) yes .
O1 C1 1.295(7) yes .
O2 C12 1.319(8) yes .
O3 C23 1.272(8) yes .
O4 C34 1.295(8) yes .
O5 C61 1.292(7) yes .
O6 C72 1.327(7) yes .
N1 C11 1.285(8) yes .
N1 C45 1.467(8) yes .
N2 C22 1.304(8) yes .
N2 C53 1.488(8) yes .
N3 C33 1.263(9) yes .
N3 C60 1.471(8) yes .
N4 C44 1.303(8) yes .
N4 C52 1.479(7) yes .
N5 C71 1.302(7) yes .
N5 C83 1.506(8) yes .
N6 C82 1.268(8) yes .
N6 C90 1.470(8) yes .
C1 C2 1.408(8) yes .
C1 C10 1.437(9) yes .
C2 C3 1.460(9) yes .
C2 C11 1.428(9) yes .
C3 C4 1.438(9) yes .
C3 C8 1.410(9) yes .
C4 C5 1.378(9) yes .
C5 C6 1.386(10) yes .
C6 C7 1.376(9) yes .
C7 C8 1.408(9) yes .
C8 C9 1.399(9) yes .
C9 C10 1.379(9) yes .
C12 C13 1.417(8) yes .
C12 C21 1.434(9) yes .
C13 C14 1.454(9) yes .
C13 C22 1.423(9) yes .
C14 C15 1.433(9) yes .
C14 C19 1.424(9) yes .
C15 C16 1.377(10) yes .
C16 C17 1.398(11) yes .
C17 C18 1.379(10) yes .
C18 C19 1.422(10) yes .
C19 C20 1.418(9) yes .
C20 C21 1.343(9) yes .
C23 C24 1.417(10) yes .
C23 C32 1.456(9) yes .
C24 C25 1.433(10) yes .
C24 C33 1.471(9) yes .
C25 C26 1.417(10) yes .
C25 C30 1.399(9) yes .
C26 C27 1.376(12) yes .
C27 C28 1.396(12) yes .
C28 C29 1.357(11) yes .
C29 C30 1.400(10) yes .
C30 C31 1.417(10) yes .
C31 C32 1.351(10) yes .
C34 C35 1.416(9) yes .
C34 C43 1.438(9) yes .
C35 C36 1.444(9) yes .
C35 C44 1.448(8) yes .
C36 C37 1.425(9) yes .
C36 C41 1.434(9) yes .
C37 C38 1.334(10) yes .
C38 C39 1.421(10) yes .
C39 C40 1.347(10) yes .
C40 C41 1.397(10) yes .
C41 C42 1.430(10) yes .
C42 C43 1.371(10) yes .
C45 C46 1.513(8) yes .
C46 C47 1.400(8) yes .
C46 C51 1.399(9) yes .
C47 C48 1.404(8) yes .
C48 C49 1.373(10) yes .
C48 C52 1.515(9) yes .
C49 C50 1.397(9) yes .
C50 C51 1.385(9) yes .
C53 C54 1.507(9) yes .
C54 C55 1.391(9) yes .
C54 C59 1.421(9) yes .
C55 C56 1.393(9) yes .
C56 C57 1.395(9) yes .
C56 C60 1.503(9) yes .
C57 C58 1.398(10) yes .
C58 C59 1.363(10) yes .
C61 C62 1.401(9) yes .
C61 C70 1.456(9) yes .
C62 C63 1.460(8) yes .
C62 C71 1.439(9) yes .
C63 C64 1.404(9) yes .
C63 C68 1.424(9) yes .
C64 C65 1.351(9) yes .
C65 C66 1.415(10) yes .
C66 C67 1.356(11) yes .
C67 C68 1.403(9) yes .
C68 C69 1.411(10) yes .
C69 C70 1.365(9) yes .
C72 C73 1.402(9) yes .
C72 C81 1.429(9) yes .
C73 C74 1.448(8) yes .
C73 C82 1.456(9) yes .
C74 C75 1.411(9) yes .
C74 C79 1.437(9) yes .
C75 C76 1.388(9) yes .
C76 C77 1.371(10) yes .
C77 C78 1.395(11) yes .
C78 C79 1.403(9) yes .
C79 C80 1.415(9) yes .
C80 C81 1.348(9) yes .
C83 C84 1.504(8) yes .
C84 C85 1.418(8) yes .
C84 C89 1.385(9) yes .
C85 C86 1.371(8) yes .
C86 C87 1.384(8) yes .
C86 C90 1.529(8) yes 4_655
C87 C88 1.389(9) yes .
C88 C89 1.384(9) yes .
C4 H4 0.950 no .
C5 H5 0.950 no .
C6 H6 0.950 no .
C7 H7 0.950 no .
C9 H9 0.950 no .
C10 H10 0.950 no .
C11 H11 0.950 no .
C15 H15 0.950 no .
C16 H16 0.950 no .
C17 H17 0.950 no .
C18 H18 0.950 no .
C20 H20 0.950 no .
C21 H21 0.950 no .
C22 H22 0.950 no .
C26 H26 0.950 no .
C27 H27 0.950 no .
C28 H28 0.950 no .
C29 H29 0.950 no .
C31 H31 0.950 no .
C32 H32 0.950 no .
C33 H33 0.950 no .
C37 H37 0.950 no .
C38 H38 0.950 no .
C39 H39 0.950 no .
C40 H40 0.950 no .
C42 H42 0.950 no .
C43 H43 0.950 no .
C44 H44 0.950 no .
C45 H45A 0.990 no .
C45 H45B 0.990 no .
C47 H47 0.950 no .
C49 H49 0.950 no .
C50 H50 0.950 no .
C51 H51 0.950 no .
C52 H52A 0.990 no .
C52 H52B 0.990 no .
C53 H53A 0.990 no .
C53 H53B 0.990 no .
C55 H55 0.950 no .
C57 H57 0.950 no .
C58 H58 0.950 no .
C59 H59 0.950 no .
C60 H60A 0.990 no .
C60 H60B 0.990 no .
C64 H64 0.950 no .
C65 H65 0.950 no .
C66 H66 0.950 no .
C67 H67 0.950 no .
C69 H69 0.950 no .
C70 H70 0.950 no .
C71 H71 0.950 no .
C75 H75 0.950 no .
C76 H76 0.950 no .
C77 H77 0.950 no .
C78 H78 0.950 no .
C80 H80 0.950 no .
C81 H81 0.950 no .
C82 H82 0.950 no .
C83 H83A 0.990 no .
C83 H83B 0.990 no .
C85 H85 0.950 no .
C87 H87 0.950 no .
C88 H88 0.950 no .
C89 H89 0.950 no .
C90 H90A 0.990 no .
C90 H90B 0.990 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
Pd1 C2 3.388(6) no .
Pd1 C13 3.385(6) no .
Pd2 C24 3.315(7) no .
Pd2 C35 3.360(7) no .
Pd2 C56 3.539(6) no .
Pd3 C62 3.367(6) no .
Pd3 C73 3.362(6) no .
O1 C9 3.575(8) no .
O1 C11 2.922(7) no .
O1 C53 2.866(7) no .
O1 C54 3.429(7) no .
O1 C55 3.167(7) no .
O2 C20 3.580(8) no .
O2 C22 2.921(7) no .
O2 C45 2.784(7) no .
O2 C46 3.396(7) no .
O3 C31 3.558(8) no .
O3 C33 2.912(8) no .
O3 C47 3.253(8) no .
O3 C48 3.512(9) no .
O3 C52 2.857(8) no .
O4 C42 3.556(8) no .
O4 C44 2.937(8) no .
O4 C56 3.027(8) no .
O4 C57 3.505(8) no .
O4 C60 2.775(9) no .
O5 C69 3.575(8) no .
O5 C71 2.922(8) no .
O5 C86 3.437(7) no 4_655
O5 C90 2.840(8) no .
O6 C80 3.568(7) no .
O6 C82 2.910(8) no .
O6 C83 2.883(7) no .
O6 C84 3.589(7) no .
O6 C85 3.357(7) no .
N1 C1 2.974(8) no .
N1 C47 2.855(7) no .
N2 C12 2.992(8) no .
N2 C55 3.293(8) no .
N2 C59 3.419(9) no .
N3 C23 2.962(8) no .
N3 C55 2.937(8) no .
N4 C34 3.005(8) no .
N4 C47 3.210(7) no .
N4 C49 3.503(8) no .
N5 C61 2.979(8) no .
N5 C85 3.263(8) no .
N5 C89 3.421(8) no .
N6 C72 2.969(8) no .
N6 C85 2.851(8) no 4_655
C1 C8 2.854(9) no .
C2 C9 2.815(9) no .
C3 C6 2.825(9) no .
C3 C10 2.825(9) no .
C3 C32 3.417(8) no .
C4 C7 2.776(10) no .
C4 C11 2.943(9) no .
C5 C8 2.793(9) no .
C7 C30 3.561(9) no .
C7 C31 3.564(9) no .
C11 C46 3.181(9) no .
C11 C47 3.275(8) no .
C12 C19 2.842(9) no .
C13 C20 2.840(9) no .
C14 C17 2.857(10) no .
C14 C21 2.803(9) no .
C15 C18 2.794(10) no .
C15 C22 2.960(9) no .
C16 C19 2.779(10) no .
C22 C54 3.145(9) no .
C22 C59 3.580(9) no .
C23 C30 2.866(10) no .
C24 C31 2.807(8) no .
C25 C28 2.814(11) no .
C25 C32 2.794(10) no .
C26 C29 2.742(10) no .
C26 C33 2.959(10) no .
C27 C30 2.786(11) no .
C33 C56 3.416(9) no .
C34 C41 2.865(10) no .
C35 C42 2.815(9) no .
C36 C39 2.825(10) no .
C36 C43 2.849(10) no .
C37 C40 2.761(9) no .
C37 C44 2.940(9) no .
C38 C41 2.766(10) no .
C44 C48 3.179(8) no .
C46 C49 2.799(9) no .
C47 C50 2.767(9) no .
C48 C51 2.792(9) no .
C54 C57 2.791(9) no .
C55 C58 2.782(9) no .
C56 C59 2.789(9) no .
C61 C68 2.869(9) no .
C62 C69 2.805(9) no .
C63 C66 2.829(9) no .
C63 C70 2.842(9) no .
C64 C67 2.738(10) no .
C64 C71 2.940(8) no .
C65 C68 2.783(10) no .
C71 C84 3.073(8) no .
C71 C89 3.512(9) no .
C72 C72 3.456(8) no 4_655
C72 C79 2.824(9) no .
C72 C81 3.578(9) no 4_655
C73 C80 2.822(9) no .
C73 C81 3.431(9) no 4_655
C74 C77 2.838(9) no .
C74 C80 3.429(9) no 4_655
C74 C81 2.831(9) no .
C74 C81 3.477(9) no 4_655
C75 C78 2.776(10) no .
C75 C82 2.975(9) no .
C76 C79 2.789(10) no .
C79 C79 3.477(9) no 4_655
C79 C80 3.200(9) no 4_655
C80 C80 3.386(9) no 4_655
C82 C85 3.333(8) no 4_655
C82 C86 3.237(8) no 4_655
C84 C87 2.777(9) no .
C85 C88 2.758(9) no .
C86 C89 2.796(9) no .
Pd1 Pd3 3.4600(7) no .
Pd1 O5 3.412(4) no .
Pd3 Pd1 3.4600(7) no .
O1 N5 3.434(6) no .
O2 O5 3.496(6) no .
O2 C16 3.539(8) no 5_765
O4 C18 3.518(8) no 5_765
O4 C34 3.528(8) no 4_665
O5 Pd1 3.412(4) no .
O5 O2 3.496(6) no .
O5 N1 3.447(6) no .
O6 C53 3.560(7) no .
N1 O5 3.447(6) no .
N1 C61 3.292(7) no .
N2 N6 3.582(7) no .
N2 C73 3.533(8) no .
N2 C82 3.560(8) no .
N3 C35 3.588(8) no 4_665
N3 C36 3.599(8) no 4_665
N3 C44 3.525(8) no 4_665
N5 O1 3.434(6) no .
N5 C1 3.479(7) no .
N6 N2 3.582(7) no .
N6 C22 3.555(7) no .
C1 N5 3.479(7) no .
C1 C71 3.392(8) no .
C2 C62 3.497(8) no .
C2 C71 3.318(8) no .
C4 C64 3.390(9) no .
C4 C65 3.574(9) no .
C5 C65 3.541(9) no .
C10 C83 3.544(8) no .
C11 C61 3.499(8) no .
C11 C62 3.337(8) no .
C12 C15 3.600(9) no 5_765
C12 C16 3.254(9) no 5_765
C12 C90 3.510(9) no .
C13 C15 3.530(8) no 5_765
C13 C16 3.435(8) no 5_765
C13 C17 3.566(8) no 5_765
C13 C82 3.457(8) no .
C14 C14 3.389(8) no 5_765
C14 C15 3.454(8) no 5_765
C15 C12 3.600(9) no 5_765
C15 C13 3.530(8) no 5_765
C15 C14 3.454(8) no 5_765
C15 C19 3.554(8) no 5_765
C15 C75 3.265(9) no .
C15 C76 3.558(9) no .
C16 O2 3.539(8) no 5_765
C16 C12 3.254(9) no 5_765
C16 C13 3.435(8) no 5_765
C17 C13 3.566(8) no 5_765
C17 C22 3.599(8) no 5_765
C18 O4 3.518(8) no 5_765
C18 C22 3.548(8) no 5_765
C18 C34 3.424(9) no 5_765
C19 C15 3.554(8) no 5_765
C22 N6 3.555(7) no .
C22 C17 3.599(8) no 5_765
C22 C18 3.548(8) no 5_765
C22 C73 3.339(8) no .
C22 C82 3.230(8) no .
C23 C52 3.485(8) no 4_665
C26 C37 3.567(10) no 4_665
C28 C69 3.297(12) no 6_465
C28 C70 3.386(11) no 6_465
C29 C70 3.587(10) no 6_465
C33 C37 3.354(9) no 4_665
C33 C44 3.551(8) no 4_665
C34 O4 3.528(8) no 4_665
C34 C18 3.424(9) no 5_765
C35 N3 3.588(8) no 4_665
C36 N3 3.599(8) no 4_665
C36 C60 3.350(9) no 4_665
C37 C26 3.567(10) no 4_665
C37 C33 3.354(9) no 4_665
C37 C60 3.537(10) no 4_665
C37 C75 3.483(9) no 5_765
C38 C81 3.572(10) no 8_555
C39 C85 3.463(9) no 8_555
C40 C85 3.444(9) no 8_555
C40 C86 3.510(9) no 8_555
C44 N3 3.525(8) no 4_665
C44 C33 3.551(8) no 4_665
C45 C70 3.466(8) no .
C50 C65 3.584(10) no 6_565
C52 C23 3.485(8) no 4_665
C53 O6 3.560(7) no .
C53 C72 3.299(8) no .
C53 C73 3.480(8) no .
C60 C36 3.350(9) no 4_665
C60 C37 3.537(10) no 4_665
C61 N1 3.292(7) no .
C61 C11 3.499(8) no .
C62 C2 3.497(8) no .
C62 C11 3.337(8) no .
C64 C4 3.390(9) no .
C65 C4 3.574(9) no .
C65 C5 3.541(9) no .
C65 C50 3.584(10) no 6_465
C69 C28 3.297(12) no 6_565
C70 C28 3.386(11) no 6_565
C70 C29 3.587(10) no 6_565
C70 C45 3.466(8) no .
C71 C1 3.392(8) no .
C71 C2 3.318(8) no .
C72 C53 3.299(8) no .
C73 N2 3.533(8) no .
C73 C22 3.339(8) no .
C73 C53 3.480(8) no .
C75 C15 3.265(9) no .
C75 C37 3.483(9) no 5_765
C76 C15 3.558(9) no .
C81 C38 3.572(10) no 8_445
C82 N2 3.560(8) no .
C82 C13 3.457(8) no .
C82 C22 3.230(8) no .
C83 C10 3.544(8) no .
C85 C39 3.463(9) no 8_445
C85 C40 3.444(9) no 8_445
C86 C40 3.510(9) no 8_445
C90 C12 3.510(9) no .
Pd1 H45A 2.9667 no .
Pd1 H47 3.3613 no .
Pd1 H53A 2.9952 no .
Pd1 H55 3.5657 no .
Pd2 H47 3.4032 no .
Pd2 H52A 2.9691 no .
Pd2 H55 3.4247 no .
Pd2 H60A 3.1411 no .
Pd3 H83B 3.0090 no .
Pd3 H85 3.3483 no 4_655
Pd3 H90A 3.0103 no .
O1 H10 2.4798 no .
O1 H53A 2.2823 no .
O1 H55 2.4050 no .
O2 H21 2.4885 no .
O2 H45A 2.1523 no .
O3 H32 2.4942 no .
O3 H47 2.4966 no .
O3 H52A 2.2319 no .
O4 H43 2.4803 no .
O4 H57 3.5198 no .
O4 H60A 2.3873 no .
O5 H70 2.5061 no .
O5 H90A 2.2374 no .
O6 H81 2.4883 no .
O6 H83B 2.2628 no .
O6 H85 2.5992 no .
N1 H47 2.5016 no .
N2 H55 3.2920 no .
N2 H59 3.4962 no .
N3 H55 2.6255 no .
N4 H47 3.1043 no .
N5 H85 3.2287 no .
N5 H89 3.5266 no .
N6 H85 2.4882 no 4_655
C1 H9 3.2983 no .
C1 H11 3.2926 no .
C1 H53A 3.3687 no .
C1 H55 3.0899 no .
C2 H4 2.7382 no .
C2 H10 3.3051 no .
C2 H47 3.4616 no .
C3 H5 3.3067 no .
C3 H7 3.2972 no .
C3 H9 3.2787 no .
C3 H11 2.5785 no .
C3 H32 3.4391 no .
C4 H6 3.2562 no .
C4 H11 2.5296 no .
C4 H32 3.3797 no .
C5 H7 3.2477 no .
C5 H31 3.4209 no .
C6 H4 3.2539 no .
C6 H31 3.3839 no .
C7 H5 3.2470 no .
C7 H9 2.5992 no .
C8 H4 3.2907 no .
C8 H6 3.2785 no .
C8 H10 3.2817 no .
C9 H7 2.6117 no .
C10 H55 3.2112 no .
C11 H4 2.6349 no .
C11 H45A 3.1129 no .
C11 H45B 2.4561 no .
C11 H47 2.7482 no .
C12 H20 3.2861 no .
C12 H22 3.2926 no .
C12 H45A 3.2684 no .
C13 H15 2.7240 no .
C13 H21 3.3063 no .
C14 H16 3.2899 no .
C14 H18 3.3195 no .
C14 H20 3.3070 no .
C14 H22 2.5968 no .
C15 H17 3.2874 no .
C15 H22 2.5679 no .
C16 H18 3.2439 no .
C17 H15 3.2836 no .
C18 H16 3.2368 no .
C18 H20 2.6403 no .
C19 H15 3.3006 no .
C19 H17 3.3021 no .
C19 H21 3.2552 no .
C20 H18 2.6398 no .
C21 H45A 3.5809 no .
C22 H15 2.6603 no .
C22 H53A 3.1402 no .
C22 H53B 2.4712 no .
C22 H59 3.3999 no .
C23 H31 3.3102 no .
C23 H33 3.2917 no .
C23 H47 3.5335 no .
C23 H52A 3.1201 no .
C24 H26 2.6758 no .
C24 H32 3.2960 no .
C25 H27 3.3039 no .
C25 H29 3.2792 no .
C25 H31 3.2774 no .
C25 H33 2.6777 no .
C26 H28 3.2466 no .
C26 H33 2.6506 no .
C27 H29 3.2409 no .
C28 H26 3.2420 no .
C29 H27 3.2427 no .
C29 H31 2.6311 no .
C30 H26 3.2552 no .
C30 H28 3.2606 no .
C30 H32 3.2660 no .
C31 H29 2.6238 no .
C32 H52A 3.3772 no .
C33 H26 2.6209 no .
C33 H55 3.1206 no .
C33 H60A 2.9617 no .
C33 H60B 2.3610 no .
C34 H42 3.2813 no .
C34 H44 3.3181 no .
C34 H60A 3.4531 no .
C35 H37 2.7259 no .
C35 H43 3.3221 no .
C36 H38 3.2678 no .
C36 H40 3.3082 no .
C36 H42 3.3053 no .
C36 H44 2.5813 no .
C37 H39 3.2498 no .
C37 H44 2.5352 no .
C38 H40 3.2452 no .
C39 H37 3.2525 no .
C40 H38 3.2357 no .
C40 H42 2.6465 no .
C41 H37 3.2859 no .
C41 H39 3.2539 no .
C41 H43 3.3147 no .
C42 H40 2.6465 no .
C44 H37 2.6285 no .
C44 H52A 3.1194 no .
C44 H52B 2.4408 no .
C45 H11 2.4102 no .
C45 H47 2.7284 no .
C45 H51 2.6447 no .
C46 H11 3.1573 no .
C46 H50 3.2774 no .
C47 H11 3.3713 no .
C47 H45A 3.2324 no .
C47 H45B 3.1381 no .
C47 H49 3.2512 no .
C47 H51 3.2592 no .
C47 H52A 2.7024 no .
C47 H52B 3.3179 no .
C48 H44 3.0543 no .
C48 H50 3.2629 no .
C49 H44 3.2957 no .
C49 H47 3.2443 no .
C49 H51 3.2638 no .
C49 H52A 3.1748 no .
C49 H52B 2.5583 no .
C51 H45A 2.6911 no .
C51 H45B 2.7861 no .
C51 H47 3.2568 no .
C51 H49 3.2622 no .
C52 H44 2.3872 no .
C52 H47 2.6763 no .
C52 H49 2.6638 no .
C53 H22 2.3929 no .
C53 H55 2.7155 no .
C53 H59 2.6548 no .
C54 H22 2.9975 no .
C54 H58 3.2769 no .
C55 H10 3.5468 no .
C55 H53A 2.6943 no .
C55 H53B 3.3082 no .
C55 H57 3.2652 no .
C55 H59 3.2762 no .
C55 H60A 3.2841 no .
C55 H60B 2.9701 no .
C56 H33 3.4651 no .
C56 H58 3.2776 no .
C57 H43 3.3364 no .
C57 H55 3.2637 no .
C57 H59 3.2521 no .
C57 H60A 2.5758 no .
C57 H60B 2.8790 no .
C59 H22 3.0722 no .
C59 H53A 3.2345 no .
C59 H53B 2.5537 no .
C59 H55 3.2799 no .
C59 H57 3.2477 no .
C60 H33 2.3815 no .
C60 H55 2.6968 no .
C60 H57 2.6365 no .
C61 H69 3.2999 no .
C61 H71 3.2931 no .
C61 H90A 3.3407 no .
C62 H64 2.7145 no .
C62 H70 3.3092 no .
C63 H65 3.2767 no .
C63 H67 3.2955 no .
C63 H69 3.2921 no .
C63 H71 2.5749 no .
C64 H66 3.2513 no .
C64 H71 2.5512 no .
C65 H67 3.2425 no .
C66 H64 3.2463 no .
C67 H65 3.2410 no .
C67 H69 2.6266 no .
C68 H64 3.2628 no .
C68 H66 3.2735 no .
C68 H70 3.2910 no .
C69 H67 2.6300 no .
C71 H64 2.6159 no .
C71 H83A 2.4860 no .
C71 H83B 3.1497 no .
C71 H89 3.3670 no .
C72 H80 3.2673 no .
C72 H82 3.2981 no .
C72 H83B 3.2492 no .
C72 H85 3.5137 no .
C73 H75 2.7187 no .
C73 H81 3.3074 no .
C73 H81 3.3511 no 4_655
C73 H85 3.5654 no 4_655
C74 H76 3.2927 no .
C74 H78 3.3161 no .
C74 H80 3.3135 no .
C74 H80 3.3489 no 4_655
C74 H81 3.4350 no 4_655
C74 H82 2.6339 no .
C75 H77 3.2598 no .
C75 H82 2.6159 no .
C76 H78 3.2427 no .
C77 H75 3.2506 no .
C77 H80 3.5776 no 4_655
C78 H76 3.2449 no .
C78 H78 3.3295 no 4_655
C78 H80 2.6229 no .
C78 H80 3.3020 no 4_655
C79 H75 3.2906 no .
C79 H77 3.2901 no .
C79 H80 3.1736 no 4_655
C79 H81 3.2714 no .
C80 H78 2.6275 no .
C81 H83B 3.4801 no .
C82 H75 2.6626 no .
C82 H85 2.7956 no 4_655
C82 H90A 3.0692 no .
C82 H90B 2.4086 no .
C83 H71 2.3767 no .
C83 H85 2.6748 no .
C83 H89 2.6839 no .
C84 H71 2.9137 no .
C84 H88 3.2520 no .
C85 H82 3.4396 no 4_655
C85 H83A 3.3071 no .
C85 H83B 2.6547 no .
C85 H87 3.2323 no .
C85 H89 3.2776 no .
C85 H90A 3.2338 no 4_655
C85 H90B 3.0835 no 4_655
C86 H82 3.2341 no 4_655
C86 H88 3.2630 no .
C87 H85 3.2327 no .
C87 H89 3.2639 no .
C87 H90A 2.6739 no 4_655
C87 H90B 2.8066 no 4_655
C89 H71 3.0026 no .
C89 H83A 2.5912 no .
C89 H83B 3.2326 no .
C89 H85 3.2689 no .
C89 H87 3.2609 no .
C90 H82 2.3856 no .
C90 H85 2.6967 no 4_655
C90 H87 2.6380 no 4_655
H4 H5 2.3169 no .
H4 H11 1.9644 no .
H4 H32 3.5111 no .
H5 H6 2.3322 no .
H6 H7 2.3189 no .
H7 H9 2.4169 no .
H9 H10 2.3100 no .
H10 H33 3.4530 no .
H10 H53A 3.2454 no .
H10 H55 2.8135 no .
H11 H45A 3.2763 no .
H11 H45B 2.1584 no .
H11 H47 3.0229 no .
H15 H16 2.3048 no .
H15 H22 2.0208 no .
H15 H59 3.4697 no .
H16 H17 2.3415 no .
H17 H18 2.3319 no .
H18 H20 2.4596 no .
H20 H21 2.2679 no .
H21 H45A 3.1041 no .
H22 H53A 3.3035 no .
H22 H53B 2.2021 no .
H22 H59 2.6911 no .
H26 H27 2.3151 no .
H26 H33 2.0636 no .
H27 H28 2.3525 no .
H28 H29 2.2963 no .
H29 H31 2.4478 no .
H31 H32 2.2760 no .
H32 H47 3.5349 no .
H32 H52A 3.0145 no .
H33 H55 3.3264 no .
H33 H60A 3.0770 no .
H33 H60B 2.0144 no .
H37 H38 2.2604 no .
H37 H44 1.9643 no .
H38 H39 2.3706 no .
H39 H40 2.2937 no .
H40 H42 2.4679 no .
H42 H43 2.3001 no .
H43 H57 2.8658 no .
H43 H60A 3.2348 no .
H44 H49 2.9620 no .
H44 H52A 3.2842 no .
H44 H52B 2.1633 no .
H45A H47 3.4607 no .
H45A H51 2.5687 no .
H45B H47 3.3358 no .
H45B H51 2.7656 no .
H47 H52A 2.6157 no .
H49 H50 2.3420 no .
H49 H52A 3.4094 no .
H49 H52B 2.3529 no .
H50 H51 2.3306 no .
H53A H55 2.5828 no .
H53A H59 3.4627 no .
H53B H59 2.3481 no .
H55 H60A 3.5586 no .
H55 H60B 3.0980 no .
H57 H58 2.3440 no .
H57 H60A 2.3866 no .
H57 H60B 2.9572 no .
H58 H59 2.3067 no .
H64 H65 2.2775 no .
H64 H71 1.9805 no .
H64 H89 3.3006 no .
H65 H66 2.3748 no .
H66 H67 2.2998 no .
H67 H69 2.4434 no .
H69 H70 2.2916 no .
H70 H90A 3.1848 no .
H71 H83A 2.2127 no .
H71 H83B 3.3026 no .
H71 H89 2.6502 no .
H75 H76 2.3192 no .
H75 H82 2.0526 no .
H76 H77 2.3167 no .
H77 H78 2.3421 no .
H78 H78 3.0583 no 4_655
H78 H80 2.4432 no .
H80 H81 2.2796 no .
H81 H82 3.5929 no 4_655
H81 H83B 3.0431 no .
H81 H85 3.1894 no .
H82 H85 3.0678 no 4_655
H82 H90A 3.2191 no .
H82 H90B 2.0905 no .
H83A H85 3.5805 no .
H83A H89 2.4131 no .
H83B H85 2.5227 no .
H83B H89 3.4914 no .
H85 H90A 3.4629 no 4_655
H85 H90B 3.2630 no 4_655
H87 H88 2.3318 no .
H87 H90A 2.5305 no 4_655
H87 H90B 2.7994 no 4_655
H88 H89 2.3320 no .
Pd1 H17 3.3565 no 5_765
Pd2 H17 3.1299 no 5_765
Pd3 H53A 3.5937 no .
O1 H83A 3.3800 no .
O2 H6 3.5114 no 6_565
O2 H16 3.2909 no 5_765
O2 H90A 3.0257 no .
O3 H52B 3.2639 no 4_665
O4 H17 3.3777 no 5_765
O4 H18 2.9407 no 5_765
O5 H45A 3.5169 no .
O6 H53A 3.1416 no .
O6 H53B 3.2235 no .
N2 H17 3.5833 no 5_765
N3 H44 3.4436 no 4_665
N4 H17 2.9977 no 5_765
C1 H71 3.3710 no .
C1 H83A 3.0605 no .
C2 H71 3.2574 no .
C3 H64 3.5481 no .
C3 H71 3.4015 no .
C5 H21 3.0898 no 6_465
C5 H65 3.5421 no .
C6 H21 3.0265 no 6_465
C6 H45A 3.2703 no 6_465
C6 H51 3.3581 no 6_465
C6 H70 3.1224 no 6_465
C7 H45A 3.5908 no 6_465
C7 H51 3.3765 no 6_465
C7 H69 3.4806 no 6_465
C7 H70 3.0125 no 6_465
C9 H83A 3.2024 no .
C10 H83A 2.6971 no .
C12 H16 3.2293 no 5_765
C12 H90A 3.1996 no .
C12 H90B 3.1733 no .
C13 H82 3.3559 no .
C13 H90B 3.4766 no .
C14 H75 3.2057 no .
C14 H82 3.5819 no .
C15 H75 2.9211 no .
C15 H76 3.4905 no .
C16 H75 3.4156 no .
C16 H76 3.2308 no .
C19 H15 3.3914 no 5_765
C20 H15 3.3022 no 5_765
C21 H5 3.4005 no 6_565
C21 H6 3.3112 no 6_565
C21 H15 3.4720 no 5_765
C21 H16 3.4577 no 5_765
C21 H90A 3.4619 no .
C21 H90B 3.2505 no .
C22 H82 3.4439 no .
C23 H52A 3.5369 no 4_665
C23 H52B 2.6654 no 4_665
C24 H37 3.5420 no 4_665
C24 H44 3.1107 no 4_665
C24 H52B 2.7877 no 4_665
C25 H37 3.4205 no 4_665
C25 H44 3.3085 no 4_665
C25 H49 3.2291 no 4_665
C25 H52B 2.9865 no 4_665
C26 H37 2.8182 no 4_665
C26 H38 3.4598 no 4_665
C26 H44 3.4892 no 4_665
C26 H49 3.5181 no 4_665
C27 H37 3.5558 no 4_665
C27 H49 3.5323 no 4_665
C27 H69 3.2033 no 6_465
C27 H80 3.5147 no 5_665
C28 H49 3.2413 no 4_665
C28 H69 3.1062 no 6_465
C28 H70 3.2690 no 6_465
C28 H77 3.5979 no 8_455
C29 H49 2.9195 no 4_665
C29 H70 3.1081 no 6_465
C29 H87 3.5076 no 7_655
C30 H49 2.9215 no 4_665
C30 H52B 3.0930 no 4_665
C31 H49 3.5138 no 4_665
C31 H52B 3.0413 no 4_665
C32 H52A 3.5263 no 4_665
C32 H52B 2.8603 no 4_665
C33 H37 3.1109 no 4_665
C33 H44 3.1375 no 4_665
C34 H18 3.0665 no 5_765
C34 H60A 3.4792 no 4_665
C35 H60A 3.1226 no 4_665
C36 H60A 2.7964 no 4_665
C36 H60B 3.2184 no 4_665
C36 H75 3.4282 no 5_765
C37 H26 2.9340 no 4_665
C37 H33 3.0293 no 4_665
C37 H60A 3.3617 no 4_665
C37 H60B 3.0748 no 4_665
C37 H75 3.0721 no 5_765
C37 H76 3.3853 no 5_765
C38 H26 3.0711 no 4_665
C38 H33 3.3160 no 4_665
C38 H60B 3.1108 no 4_665
C38 H75 3.4394 no 5_765
C38 H80 3.5130 no 8_555
C38 H81 2.7248 no 8_555
C39 H60B 3.3211 no 4_665
C39 H81 2.8561 no 8_555
C39 H82 3.5634 no 5_765
C39 H83B 3.3335 no 8_555
C39 H85 3.4740 no 8_555
C40 H60A 3.4456 no 4_665
C40 H60B 3.4889 no 4_665
C40 H82 3.5731 no 5_765
C40 H90B 3.5780 no 5_765
C41 H60A 2.8797 no 4_665
C41 H60B 3.4409 no 4_665
C42 H60A 3.3058 no 4_665
C43 H18 3.3796 no 5_765
C43 H43 3.4522 no 4_665
C44 H17 3.3166 no 5_765
C44 H76 3.5995 no 5_765
C45 H6 3.5379 no 6_565
C45 H70 3.4492 no .
C46 H16 3.3373 no 5_765
C47 H16 3.3456 no 5_765
C47 H17 3.1917 no 5_765
C48 H16 3.4935 no 5_765
C48 H17 3.5128 no 5_765
C49 H16 3.5605 no 5_765
C49 H76 3.1376 no 5_765
C50 H16 3.5383 no 5_765
C50 H64 3.1948 no 6_565
C50 H65 2.9607 no 6_565
C50 H76 3.5228 no 5_765
C50 H77 3.3952 no 5_765
C50 H88 3.5626 no 6_565
C51 H16 3.4012 no 5_765
C51 H64 3.2845 no 6_565
C51 H65 2.8332 no 6_565
C54 H18 3.1933 no 5_765
C55 H18 3.1857 no 5_765
C56 H18 3.1993 no 5_765
C57 H18 3.1944 no 5_765
C58 H18 3.2096 no 5_765
C58 H20 3.1665 no 5_765
C58 H66 2.9894 no 2_654
C58 H67 3.2020 no 2_654
C59 H18 3.2120 no 5_765
C59 H20 3.4974 no 5_765
C59 H66 2.8639 no 2_654
C59 H67 3.4188 no 2_654
C61 H45A 3.5714 no .
C61 H45B 3.5465 no .
C62 H11 3.5325 no .
C63 H4 3.3969 no .
C63 H11 3.4990 no .
C64 H4 3.4487 no .
C64 H50 3.0227 no 6_465
C64 H51 3.2587 no 6_465
C65 H5 3.5938 no .
C65 H50 3.1013 no 6_465
C65 H51 3.1172 no 6_465
C65 H77 3.2533 no 2_655
C66 H58 2.9484 no 2_655
C66 H59 3.0181 no 2_655
C67 H58 3.0333 no 2_655
C67 H59 3.4340 no 2_655
C68 H4 3.4930 no .
C68 H11 3.5856 no .
C69 H7 3.0813 no 6_565
C69 H28 3.1471 no 6_565
C69 H45B 3.2201 no .
C70 H6 3.4949 no 6_565
C70 H7 2.9852 no 6_565
C70 H28 3.1362 no 6_565
C70 H29 3.4956 no 6_565
C70 H45A 3.2765 no .
C70 H45B 3.0151 no .
C72 H53A 3.2104 no .
C72 H53B 2.6306 no .
C73 H22 3.1394 no .
C73 H53B 2.7522 no .
C74 H22 3.1029 no .
C74 H53B 3.0802 no .
C75 H15 3.0386 no .
C75 H22 3.2442 no .
C75 H37 3.3379 no 5_765
C76 H15 3.2781 no .
C76 H16 3.4200 no .
C76 H37 3.1690 no 5_765
C77 H27 3.5109 no 8_545
C79 H53B 3.2448 no .
C80 H27 3.5407 no 5_665
C80 H38 3.1948 no 8_445
C80 H53B 3.1585 no .
C81 H38 2.9826 no 8_445
C81 H39 3.4466 no 8_445
C81 H53A 3.5534 no .
C81 H53B 2.8804 no .
C82 H22 3.3567 no .
C83 H10 3.5087 no .
C83 H39 3.0397 no 8_445
C84 H39 3.0263 no 8_445
C84 H40 3.0730 no 8_445
C85 H39 3.0910 no 8_445
C85 H40 3.0117 no 8_445
C86 H40 2.9950 no 8_445
C87 H29 2.9136 no 7_645
C87 H40 3.0579 no 8_445
C88 H29 3.0890 no 7_645
C88 H40 3.1348 no 8_445
C89 H40 3.1272 no 8_445
H4 C63 3.3969 no .
H4 C64 3.4487 no .
H4 C68 3.4930 no .
H5 C21 3.4005 no 6_465
H5 C65 3.5938 no .
H5 H20 3.2091 no 6_465
H5 H21 2.6330 no 6_465
H5 H65 3.5806 no .
H6 O2 3.5114 no 6_465
H6 C21 3.3112 no 6_465
H6 C45 3.5379 no 6_465
H6 C70 3.4949 no 6_465
H6 H21 2.4961 no 6_465
H6 H45A 2.6673 no 6_465
H6 H45B 3.5806 no 6_465
H6 H51 3.4348 no 6_465
H6 H70 2.6229 no 6_465
H6 H87 3.4534 no 7_655
H6 H90A 3.1775 no 6_465
H7 C69 3.0813 no 6_465
H7 C70 2.9852 no 6_465
H7 H45A 3.2845 no 6_465
H7 H45B 3.0496 no 6_465
H7 H51 3.4623 no 6_465
H7 H69 2.5671 no 6_465
H7 H70 2.3905 no 6_465
H9 H69 3.3703 no 6_465
H9 H83A 3.5093 no .
H10 C83 3.5087 no .
H10 H83A 2.7221 no .
H10 H83B 3.4743 no .
H11 C62 3.5325 no .
H11 C63 3.4990 no .
H11 C68 3.5856 no .
H15 C19 3.3914 no 5_765
H15 C20 3.3022 no 5_765
H15 C21 3.4720 no 5_765
H15 C75 3.0386 no .
H15 C76 3.2781 no .
H15 H66 3.4965 no 2_654
H15 H75 2.9634 no .
H15 H76 3.4125 no .
H16 O2 3.2909 no 5_765
H16 C12 3.2293 no 5_765
H16 C21 3.4577 no 5_765
H16 C46 3.3373 no 5_765
H16 C47 3.3456 no 5_765
H16 C48 3.4935 no 5_765
H16 C49 3.5605 no 5_765
H16 C50 3.5383 no 5_765
H16 C51 3.4012 no 5_765
H16 C76 3.4200 no .
H16 H21 3.5990 no 5_765
H16 H65 3.5121 no 2_654
H16 H76 2.9249 no .
H17 Pd1 3.3565 no 5_765
H17 Pd2 3.1299 no 5_765
H17 O4 3.3777 no 5_765
H17 N2 3.5833 no 5_765
H17 N4 2.9977 no 5_765
H17 C44 3.3166 no 5_765
H17 C47 3.1917 no 5_765
H17 C48 3.5128 no 5_765
H17 H47 2.9958 no 5_765
H18 O4 2.9407 no 5_765
H18 C34 3.0665 no 5_765
H18 C43 3.3796 no 5_765
H18 C54 3.1933 no 5_765
H18 C55 3.1857 no 5_765
H18 C56 3.1993 no 5_765
H18 C57 3.1944 no 5_765
H18 C58 3.2096 no 5_765
H18 C59 3.2120 no 5_765
H18 H43 3.4034 no 5_765
H20 C58 3.1665 no 5_765
H20 C59 3.4974 no 5_765
H20 H5 3.2091 no 6_565
H20 H58 3.0054 no 5_765
H20 H59 3.5806 no 5_765
H20 H66 3.2888 no 6_565
H21 C5 3.0898 no 6_565
H21 C6 3.0265 no 6_565
H21 H5 2.6330 no 6_565
H21 H6 2.4961 no 6_565
H21 H16 3.5990 no 5_765
H21 H65 3.2195 no 6_565
H21 H90A 3.4647 no .
H21 H90B 3.5682 no .
H22 C73 3.1394 no .
H22 C74 3.1029 no .
H22 C75 3.2442 no .
H22 C82 3.3567 no .
H22 H75 3.2460 no .
H22 H82 3.5057 no .
H26 C37 2.9340 no 4_665
H26 C38 3.0711 no 4_665
H26 H37 2.3676 no 4_665
H26 H38 2.6365 no 4_665
H26 H44 3.4635 no 4_665
H27 C77 3.5109 no 8_455
H27 C80 3.5407 no 5_665
H27 H38 3.5759 no 4_665
H27 H69 3.3921 no 6_465
H27 H77 3.4466 no 8_455
H27 H78 2.9367 no 5_665
H27 H80 2.6495 no 5_665
H28 C69 3.1471 no 6_465
H28 C70 3.1362 no 6_465
H28 H69 3.2286 no 6_465
H28 H70 3.2128 no 6_465
H28 H77 3.4206 no 8_455
H29 C70 3.4956 no 6_465
H29 C87 2.9136 no 7_655
H29 C88 3.0890 no 7_655
H29 H49 3.2674 no 4_665
H29 H70 2.9319 no 6_465
H29 H87 2.6025 no 7_655
H29 H88 2.9093 no 7_655
H31 H87 2.9408 no 7_655
H31 H88 3.2680 no 7_655
H32 H52B 3.4336 no 4_665
H33 C37 3.0293 no 4_665
H33 C38 3.3160 no 4_665
H33 H37 2.8726 no 4_665
H33 H38 3.3447 no 4_665
H33 H44 3.4809 no 4_665
H37 C24 3.5420 no 4_665
H37 C25 3.4205 no 4_665
H37 C26 2.8182 no 4_665
H37 C27 3.5558 no 4_665
H37 C33 3.1109 no 4_665
H37 C75 3.3379 no 5_765
H37 C76 3.1690 no 5_765
H37 H26 2.3676 no 4_665
H37 H33 2.8726 no 4_665
H37 H60B 3.5036 no 4_665
H37 H75 3.1136 no 5_765
H37 H76 2.7575 no 5_765
H38 C26 3.4598 no 4_665
H38 C80 3.1948 no 8_555
H38 C81 2.9826 no 8_555
H38 H26 2.6365 no 4_665
H38 H27 3.5759 no 4_665
H38 H33 3.3447 no 4_665
H38 H60B 3.5330 no 4_665
H38 H80 2.7076 no 8_555
H38 H81 2.2730 no 8_555
H39 C81 3.4466 no 8_555
H39 C83 3.0397 no 8_555
H39 C84 3.0263 no 8_555
H39 C85 3.0910 no 8_555
H39 H81 2.5534 no 8_555
H39 H83A 3.2667 no 8_555
H39 H83B 2.4246 no 8_555
H39 H85 3.0744 no 8_555
H40 C84 3.0730 no 8_555
H40 C85 3.0117 no 8_555
H40 C86 2.9950 no 8_555
H40 C87 3.0579 no 8_555
H40 C88 3.1348 no 8_555
H40 C89 3.1272 no 8_555
H40 H85 3.5330 no 8_555
H40 H87 3.5845 no 8_555
H40 H90B 3.4735 no 5_765
H43 C43 3.4522 no 4_665
H43 H18 3.4034 no 5_765
H43 H43 3.3932 no 4_665
H44 N3 3.4436 no 4_665
H44 C24 3.1107 no 4_665
H44 C25 3.3085 no 4_665
H44 C26 3.4892 no 4_665
H44 C33 3.1375 no 4_665
H44 H26 3.4635 no 4_665
H44 H33 3.4809 no 4_665
H44 H76 3.0086 no 5_765
H45A O5 3.5169 no .
H45A C6 3.2703 no 6_565
H45A C7 3.5908 no 6_565
H45A C61 3.5714 no .
H45A C70 3.2765 no .
H45A H6 2.6673 no 6_565
H45A H7 3.2845 no 6_565
H45A H70 3.0219 no .
H45B C61 3.5465 no .
H45B C69 3.2201 no .
H45B C70 3.0151 no .
H45B H6 3.5806 no 6_565
H45B H7 3.0496 no 6_565
H45B H69 3.4036 no .
H45B H70 3.0833 no .
H47 H17 2.9958 no 5_765
H49 C25 3.2291 no 4_665
H49 C26 3.5181 no 4_665
H49 C27 3.5323 no 4_665
H49 C28 3.2413 no 4_665
H49 C29 2.9195 no 4_665
H49 C30 2.9215 no 4_665
H49 C31 3.5138 no 4_665
H49 H29 3.2674 no 4_665
H49 H76 2.9006 no 5_765
H49 H77 3.3879 no 5_765
H50 C64 3.0227 no 6_565
H50 C65 3.1013 no 6_565
H50 H64 2.5254 no 6_565
H50 H65 2.7040 no 6_565
H50 H76 3.5915 no 5_765
H50 H77 2.8423 no 5_765
H50 H88 3.4727 no 6_565
H50 H89 3.4576 no 6_565
H51 C6 3.3581 no 6_565
H51 C7 3.3765 no 6_565
H51 C64 3.2587 no 6_565
H51 C65 3.1172 no 6_565
H51 H6 3.4348 no 6_565
H51 H7 3.4623 no 6_565
H51 H64 2.7053 no 6_565
H51 H65 2.4313 no 6_565
H52A C23 3.5369 no 4_665
H52A C32 3.5263 no 4_665
H52A H52A 3.1592 no 4_665
H52B O3 3.2639 no 4_665
H52B C23 2.6654 no 4_665
H52B C24 2.7877 no 4_665
H52B C25 2.9865 no 4_665
H52B C30 3.0930 no 4_665
H52B C31 3.0413 no 4_665
H52B C32 2.8603 no 4_665
H52B H32 3.4336 no 4_665
H53A Pd3 3.5937 no .
H53A O6 3.1416 no .
H53A C72 3.2104 no .
H53A C81 3.5534 no .
H53A H83B 3.0080 no .
H53B O6 3.2235 no .
H53B C72 2.6306 no .
H53B C73 2.7522 no .
H53B C74 3.0802 no .
H53B C79 3.2448 no .
H53B C80 3.1585 no .
H53B C81 2.8804 no .
H53B H81 3.4042 no .
H58 C66 2.9484 no 2_654
H58 C67 3.0333 no 2_654
H58 H20 3.0054 no 5_765
H58 H66 2.4725 no 2_654
H58 H67 2.6269 no 2_654
H59 C66 3.0181 no 2_654
H59 C67 3.4340 no 2_654
H59 H20 3.5806 no 5_765
H59 H66 2.2069 no 2_654
H59 H67 3.0476 no 2_654
H60A C34 3.4792 no 4_665
H60A C35 3.1226 no 4_665
H60A C36 2.7964 no 4_665
H60A C37 3.3617 no 4_665
H60A C40 3.4456 no 4_665
H60A C41 2.8797 no 4_665
H60A C42 3.3058 no 4_665
H60B C36 3.2184 no 4_665
H60B C37 3.0748 no 4_665
H60B C38 3.1108 no 4_665
H60B C39 3.3211 no 4_665
H60B C40 3.4889 no 4_665
H60B C41 3.4409 no 4_665
H60B H37 3.5036 no 4_665
H60B H38 3.5330 no 4_665
H64 C3 3.5481 no .
H64 C50 3.1948 no 6_465
H64 C51 3.2845 no 6_465
H64 H50 2.5254 no 6_465
H64 H51 2.7053 no 6_465
H65 C5 3.5421 no .
H65 C50 2.9607 no 6_465
H65 C51 2.8332 no 6_465
H65 H5 3.5806 no .
H65 H16 3.5121 no 2_655
H65 H21 3.2195 no 6_465
H65 H50 2.7040 no 6_465
H65 H51 2.4313 no 6_465
H65 H77 3.2624 no 2_655
H66 C58 2.9894 no 2_655
H66 C59 2.8639 no 2_655
H66 H15 3.4965 no 2_655
H66 H20 3.2888 no 6_465
H66 H58 2.4725 no 2_655
H66 H59 2.2069 no 2_655
H67 C58 3.2020 no 2_655
H67 C59 3.4188 no 2_655
H67 H58 2.6269 no 2_655
H67 H59 3.0476 no 2_655
H69 C7 3.4806 no 6_565
H69 C27 3.2033 no 6_565
H69 C28 3.1062 no 6_565
H69 H7 2.5671 no 6_565
H69 H9 3.3703 no 6_565
H69 H27 3.3921 no 6_565
H69 H28 3.2286 no 6_565
H69 H45B 3.4036 no .
H70 C6 3.1224 no 6_565
H70 C7 3.0125 no 6_565
H70 C28 3.2690 no 6_565
H70 C29 3.1081 no 6_565
H70 C45 3.4492 no .
H70 H6 2.6229 no 6_565
H70 H7 2.3905 no 6_565
H70 H28 3.2128 no 6_565
H70 H29 2.9319 no 6_565
H70 H45A 3.0219 no .
H70 H45B 3.0833 no .
H71 C1 3.3710 no .
H71 C2 3.2574 no .
H71 C3 3.4015 no .
H75 C14 3.2057 no .
H75 C15 2.9211 no .
H75 C16 3.4156 no .
H75 C36 3.4282 no 5_765
H75 C37 3.0721 no 5_765
H75 C38 3.4394 no 5_765
H75 H15 2.9634 no .
H75 H22 3.2460 no .
H75 H37 3.1136 no 5_765
H76 C15 3.4905 no .
H76 C16 3.2308 no .
H76 C37 3.3853 no 5_765
H76 C44 3.5995 no 5_765
H76 C49 3.1376 no 5_765
H76 C50 3.5228 no 5_765
H76 H15 3.4125 no .
H76 H16 2.9249 no .
H76 H37 2.7575 no 5_765
H76 H44 3.0086 no 5_765
H76 H49 2.9006 no 5_765
H76 H50 3.5915 no 5_765
H77 C28 3.5979 no 8_545
H77 C50 3.3952 no 5_765
H77 C65 3.2533 no 2_654
H77 H27 3.4466 no 8_545
H77 H28 3.4206 no 8_545
H77 H49 3.3879 no 5_765
H77 H50 2.8423 no 5_765
H77 H65 3.2624 no 2_654
H78 H27 2.9367 no 5_665
H80 C27 3.5147 no 5_665
H80 C38 3.5130 no 8_445
H80 H27 2.6495 no 5_665
H80 H38 2.7076 no 8_445
H81 C38 2.7248 no 8_445
H81 C39 2.8561 no 8_445
H81 H38 2.2730 no 8_445
H81 H39 2.5534 no 8_445
H81 H53B 3.4042 no .
H82 C13 3.3559 no .
H82 C14 3.5819 no .
H82 C22 3.4439 no .
H82 C39 3.5634 no 5_765
H82 C40 3.5731 no 5_765
H82 H22 3.5057 no .
H83A O1 3.3800 no .
H83A C1 3.0605 no .
H83A C9 3.2024 no .
H83A C10 2.6971 no .
H83A H9 3.5093 no .
H83A H10 2.7221 no .
H83A H39 3.2667 no 8_445
H83B C39 3.3335 no 8_445
H83B H10 3.4743 no .
H83B H39 2.4246 no 8_445
H83B H53A 3.0080 no .
H85 C39 3.4740 no 8_445
H85 H39 3.0744 no 8_445
H85 H40 3.5330 no 8_445
H87 C29 3.5076 no 7_645
H87 H6 3.4534 no 7_645
H87 H29 2.6025 no 7_645
H87 H31 2.9408 no 7_645
H87 H40 3.5845 no 8_445
H88 C50 3.5626 no 6_465
H88 H29 2.9093 no 7_645
H88 H31 3.2680 no 7_645
H88 H50 3.4727 no 6_465
H89 H50 3.4576 no 6_465
H90A O2 3.0257 no .
H90A C12 3.1996 no .
H90A C21 3.4619 no .
H90A H6 3.1775 no 6_565
H90A H21 3.4647 no .
H90B C12 3.1733 no .
H90B C13 3.4766 no .
H90B C21 3.2505 no .
H90B C40 3.5780 no 5_765
H90B H21 3.5682 no .
H90B H40 3.4735 no 5_765
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1 Pd1 N1 C11 4.7(4) no . . .
O1 Pd1 N1 C45 -169.3(3) no . . .
N1 Pd1 O1 C1 -6.1(4) no . . .
O1 Pd1 N2 C22 174.5(4) no . . .
O1 Pd1 N2 C53 -5.9(3) no . . .
N2 Pd1 O1 C1 175.4(4) no . . .
O2 Pd1 N1 C11 -173.0(4) no . . .
O2 Pd1 N1 C45 12.9(3) no . . .
N1 Pd1 O2 C12 -170.3(4) no . . .
O2 Pd1 N2 C22 -7.7(4) no . . .
O2 Pd1 N2 C53 171.9(3) no . . .
N2 Pd1 O2 C12 8.1(4) no . . .
O3 Pd2 N3 C33 19.6(4) no . . .
O3 Pd2 N3 C60 -163.6(4) no . . .
N3 Pd2 O3 C23 -31.4(4) no . . .
O3 Pd2 N4 C44 -177.3(4) no . . .
O3 Pd2 N4 C52 -5.1(4) no . . .
N4 Pd2 O3 C23 143.2(4) no . . .
O4 Pd2 N3 C33 -162.6(4) no . . .
O4 Pd2 N3 C60 14.2(4) no . . .
N3 Pd2 O4 C34 170.6(4) no . . .
O4 Pd2 N4 C44 4.7(4) no . . .
O4 Pd2 N4 C52 176.9(4) no . . .
N4 Pd2 O4 C34 -4.0(4) no . . .
O5 Pd3 N5 C71 -2.2(4) no . . .
O5 Pd3 N5 C83 173.4(3) no . . .
N5 Pd3 O5 C61 6.9(4) no . . .
O5 Pd3 N6 C82 -166.0(4) no . . .
O5 Pd3 N6 C90 16.8(3) no . . .
N6 Pd3 O5 C61 -175.7(4) no . . .
O6 Pd3 N5 C71 176.0(4) no . . .
O6 Pd3 N5 C83 -8.5(3) no . . .
N5 Pd3 O6 C72 154.7(4) no . . .
O6 Pd3 N6 C82 15.9(4) no . . .
O6 Pd3 N6 C90 -161.3(3) no . . .
N6 Pd3 O6 C72 -22.7(4) no . . .
Pd1 O1 C1 C2 3.5(8) no . . .
Pd1 O1 C1 C10 -176.7(3) no . . .
Pd1 O2 C12 C13 -3.0(8) no . . .
Pd1 O2 C12 C21 177.1(3) no . . .
Pd2 O3 C23 C24 24.1(8) no . . .
Pd2 O3 C23 C32 -155.0(3) no . . .
Pd2 O4 C34 C35 2.9(9) no . . .
Pd2 O4 C34 C43 -177.6(3) no . . .
Pd3 O5 C61 C62 -4.7(8) no . . .
Pd3 O5 C61 C70 176.7(3) no . . .
Pd3 O6 C72 C73 15.3(8) no . . .
Pd3 O6 C72 C81 -162.9(3) no . . .
Pd1 N1 C11 C2 -0.8(8) no . . .
Pd1 N1 C45 C46 85.9(5) no . . .
C11 N1 C45 C46 -88.6(6) no . . .
C45 N1 C11 C2 173.3(5) no . . .
Pd1 N2 C22 C13 2.7(8) no . . .
Pd1 N2 C53 C54 96.7(5) no . . .
C22 N2 C53 C54 -83.7(6) no . . .
C53 N2 C22 C13 -176.9(5) no . . .
Pd2 N3 C33 C24 0.7(9) no . . .
Pd2 N3 C60 C56 65.4(6) no . . .
C33 N3 C60 C56 -117.7(6) no . . .
C60 N3 C33 C24 -176.1(5) no . . .
Pd2 N4 C44 C35 -4.7(9) no . . .
Pd2 N4 C52 C48 100.5(5) no . . .
C44 N4 C52 C48 -86.7(6) no . . .
C52 N4 C44 C35 -177.3(5) no . . .
Pd3 N5 C71 C62 -5.1(8) no . . .
Pd3 N5 C83 C84 105.6(4) no . . .
C71 N5 C83 C84 -78.3(6) no . . .
C83 N5 C71 C62 179.0(5) no . . .
Pd3 N6 C82 C73 -1.6(8) no . . .
Pd3 N6 C90 C86 81.7(5) no . . 4_655
C82 N6 C90 C86 -95.8(6) no . . 4_655
C90 N6 C82 C73 175.6(5) no . . .
O1 C1 C2 C3 -179.3(5) no . . .
O1 C1 C2 C11 2.8(9) no . . .
O1 C1 C10 C9 178.9(5) no . . .
C2 C1 C10 C9 -1.3(8) no . . .
C10 C1 C2 C3 0.9(8) no . . .
C10 C1 C2 C11 -177.0(5) no . . .
C1 C2 C3 C4 179.6(5) no . . .
C1 C2 C3 C8 -0.1(8) no . . .
C1 C2 C11 N1 -4.2(9) no . . .
C3 C2 C11 N1 177.9(5) no . . .
C11 C2 C3 C4 -2.5(8) no . . .
C11 C2 C3 C8 177.9(5) no . . .
C2 C3 C4 C5 177.5(5) no . . .
C2 C3 C8 C7 -179.3(5) no . . .
C2 C3 C8 C9 -0.4(8) no . . .
C4 C3 C8 C7 1.0(8) no . . .
C4 C3 C8 C9 180.0(5) no . . .
C8 C3 C4 C5 -2.8(9) no . . .
C3 C4 C5 C6 3.3(9) no . . .
C4 C5 C6 C7 -1.8(10) no . . .
C5 C6 C7 C8 -0.1(9) no . . .
C6 C7 C8 C3 0.4(9) no . . .
C6 C7 C8 C9 -178.5(5) no . . .
C3 C8 C9 C10 -0.0(9) no . . .
C7 C8 C9 C10 178.9(5) no . . .
C8 C9 C10 C1 0.9(9) no . . .
O2 C12 C13 C14 176.6(5) no . . .
O2 C12 C13 C22 -5.5(9) no . . .
O2 C12 C21 C20 -179.6(5) no . . .
C13 C12 C21 C20 0.5(9) no . . .
C21 C12 C13 C14 -3.5(8) no . . .
C21 C12 C13 C22 174.4(5) no . . .
C12 C13 C14 C15 -172.8(5) no . . .
C12 C13 C14 C19 4.3(8) no . . .
C12 C13 C22 N2 5.6(9) no . . .
C14 C13 C22 N2 -176.5(5) no . . .
C22 C13 C14 C15 9.2(8) no . . .
C22 C13 C14 C19 -173.6(5) no . . .
C13 C14 C15 C16 -179.8(5) no . . .
C13 C14 C19 C18 179.1(5) no . . .
C13 C14 C19 C20 -2.1(8) no . . .
C15 C14 C19 C18 -3.5(8) no . . .
C15 C14 C19 C20 175.2(5) no . . .
C19 C14 C15 C16 2.9(8) no . . .
C14 C15 C16 C17 -1.5(9) no . . .
C15 C16 C17 C18 0.5(9) no . . .
C16 C17 C18 C19 -1.1(9) no . . .
C17 C18 C19 C14 2.7(9) no . . .
C17 C18 C19 C20 -176.1(5) no . . .
C14 C19 C20 C21 -1.0(9) no . . .
C18 C19 C20 C21 177.7(5) no . . .
C19 C20 C21 C12 1.9(10) no . . .
O3 C23 C24 C25 -172.4(5) no . . .
O3 C23 C24 C33 4.8(9) no . . .
O3 C23 C32 C31 172.0(5) no . . .
C24 C23 C32 C31 -7.3(8) no . . .
C32 C23 C24 C25 6.7(8) no . . .
C32 C23 C24 C33 -176.0(5) no . . .
C23 C24 C25 C26 175.0(5) no . . .
C23 C24 C25 C30 -1.9(8) no . . .
C23 C24 C33 N3 -19.1(9) no . . .
C25 C24 C33 N3 158.2(6) no . . .
C33 C24 C25 C26 -2.2(8) no . . .
C33 C24 C25 C30 -179.1(5) no . . .
C24 C25 C26 C27 -174.6(6) no . . .
C24 C25 C30 C29 174.7(5) no . . .
C24 C25 C30 C31 -2.9(8) no . . .
C26 C25 C30 C29 -2.3(9) no . . .
C26 C25 C30 C31 -180.0(6) no . . .
C30 C25 C26 C27 2.3(10) no . . .
C25 C26 C27 C28 -1.4(13) no . . .
C26 C27 C28 C29 0.4(14) no . . .
C27 C28 C29 C30 -0.5(12) no . . .
C28 C29 C30 C25 1.5(10) no . . .
C28 C29 C30 C31 179.1(7) no . . .
C25 C30 C31 C32 2.5(9) no . . .
C29 C30 C31 C32 -175.1(6) no . . .
C30 C31 C32 C23 2.7(9) no . . .
O4 C34 C35 C36 -176.4(5) no . . .
O4 C34 C35 C44 -0.8(10) no . . .
O4 C34 C43 C42 175.2(5) no . . .
C35 C34 C43 C42 -5.2(9) no . . .
C43 C34 C35 C36 4.1(9) no . . .
C43 C34 C35 C44 179.6(5) no . . .
C34 C35 C36 C37 178.3(6) no . . .
C34 C35 C36 C41 0.1(9) no . . .
C34 C35 C44 N4 2.0(10) no . . .
C36 C35 C44 N4 177.6(6) no . . .
C44 C35 C36 C37 2.6(9) no . . .
C44 C35 C36 C41 -175.6(5) no . . .
C35 C36 C37 C38 -174.1(6) no . . .
C35 C36 C41 C40 175.5(5) no . . .
C35 C36 C41 C42 -3.1(9) no . . .
C37 C36 C41 C40 -2.9(9) no . . .
C37 C36 C41 C42 178.6(6) no . . .
C41 C36 C37 C38 4.2(10) no . . .
C36 C37 C38 C39 -2.1(11) no . . .
C37 C38 C39 C40 -1.5(12) no . . .
C38 C39 C40 C41 2.8(12) no . . .
C39 C40 C41 C36 -0.5(11) no . . .
C39 C40 C41 C42 178.0(7) no . . .
C36 C41 C42 C43 2.0(10) no . . .
C40 C41 C42 C43 -176.5(6) no . . .
C41 C42 C43 C34 2.1(11) no . . .
N1 C45 C46 C47 9.2(7) no . . .
N1 C45 C46 C51 -172.4(4) no . . .
C45 C46 C47 C48 176.0(5) no . . .
C45 C46 C51 C50 -175.9(5) no . . .
C47 C46 C51 C50 2.6(8) no . . .
C51 C46 C47 C48 -2.4(8) no . . .
C46 C47 C48 C49 2.1(8) no . . .
C46 C47 C48 C52 -174.7(5) no . . .
C47 C48 C49 C50 -1.8(8) no . . .
C47 C48 C52 N4 -72.9(7) no . . .
C49 C48 C52 N4 110.3(6) no . . .
C52 C48 C49 C50 175.0(5) no . . .
C48 C49 C50 C51 2.0(9) no . . .
C49 C50 C51 C46 -2.4(9) no . . .
N2 C53 C54 C55 -81.0(7) no . . .
N2 C53 C54 C59 100.1(6) no . . .
C53 C54 C55 C56 -179.5(5) no . . .
C53 C54 C59 C58 -179.8(6) no . . .
C55 C54 C59 C58 1.3(10) no . . .
C59 C54 C55 C56 -0.6(9) no . . .
C54 C55 C56 C57 -0.7(9) no . . .
C54 C55 C56 C60 172.9(5) no . . .
C55 C56 C57 C58 1.3(10) no . . .
C55 C56 C60 N3 31.3(9) no . . .
C57 C56 C60 N3 -155.0(6) no . . .
C60 C56 C57 C58 -172.6(6) no . . .
C56 C57 C58 C59 -0.6(11) no . . .
C57 C58 C59 C54 -0.7(11) no . . .
O5 C61 C62 C63 178.5(5) no . . .
O5 C61 C62 C71 -4.2(9) no . . .
O5 C61 C70 C69 179.8(5) no . . .
C62 C61 C70 C69 1.0(8) no . . .
C70 C61 C62 C63 -2.9(8) no . . .
C70 C61 C62 C71 174.4(5) no . . .
C61 C62 C63 C64 -175.3(5) no . . .
C61 C62 C63 C68 3.4(8) no . . .
C61 C62 C71 N5 9.5(9) no . . .
C63 C62 C71 N5 -173.1(5) no . . .
C71 C62 C63 C64 7.4(8) no . . .
C71 C62 C63 C68 -174.0(5) no . . .
C62 C63 C64 C65 179.5(5) no . . .
C62 C63 C68 C67 -179.3(5) no . . .
C62 C63 C68 C69 -1.9(8) no . . .
C64 C63 C68 C67 -0.5(8) no . . .
C64 C63 C68 C69 176.8(5) no . . .
C68 C63 C64 C65 0.9(9) no . . .
C63 C64 C65 C66 -0.4(9) no . . .
C64 C65 C66 C67 -0.4(10) no . . .
C65 C66 C67 C68 0.7(10) no . . .
C66 C67 C68 C63 -0.2(10) no . . .
C66 C67 C68 C69 -177.5(6) no . . .
C63 C68 C69 C70 0.1(9) no . . .
C67 C68 C69 C70 177.4(6) no . . .
C68 C69 C70 C61 0.4(9) no . . .
O6 C72 C73 C74 -176.9(5) no . . .
O6 C72 C73 C82 6.9(9) no . . .
O6 C72 C81 C80 176.3(5) no . . .
C73 C72 C81 C80 -2.0(9) no . . .
C81 C72 C73 C74 1.2(8) no . . .
C81 C72 C73 C82 -175.0(5) no . . .
C72 C73 C74 C75 -179.6(5) no . . .
C72 C73 C74 C79 1.3(8) no . . .
C72 C73 C82 N6 -14.1(9) no . . .
C74 C73 C82 N6 169.7(5) no . . .
C82 C73 C74 C75 -3.3(8) no . . .
C82 C73 C74 C79 177.6(5) no . . .
C73 C74 C75 C76 178.7(5) no . . .
C73 C74 C79 C78 179.3(5) no . . .
C73 C74 C79 C80 -3.2(8) no . . .
C75 C74 C79 C78 0.1(8) no . . .
C75 C74 C79 C80 177.7(5) no . . .
C79 C74 C75 C76 -2.1(8) no . . .
C74 C75 C76 C77 3.9(9) no . . .
C75 C76 C77 C78 -3.5(10) no . . .
C76 C77 C78 C79 1.4(10) no . . .
C77 C78 C79 C74 0.3(9) no . . .
C77 C78 C79 C80 -177.3(6) no . . .
C74 C79 C80 C81 2.5(9) no . . .
C78 C79 C80 C81 -180.0(6) no . . .
C79 C80 C81 C72 0.1(9) no . . .
N5 C83 C84 C85 -80.7(6) no . . .
N5 C83 C84 C89 99.2(6) no . . .
C83 C84 C85 C86 -178.4(5) no . . .
C83 C84 C89 C88 -179.3(5) no . . .
C85 C84 C89 C88 0.7(9) no . . .
C89 C84 C85 C86 1.6(8) no . . .
C84 C85 C86 C87 -2.4(8) no . . .
C84 C85 C86 C90 173.5(5) no . . 4_655
C85 C86 C87 C88 1.0(8) no . . .
C85 C86 C90 N6 14.9(8) no . 4_655 4_655
C87 C86 C90 N6 -169.3(5) no . 4_655 4_655
C90 C86 C87 C88 -175.0(5) no 4_655 . .
C86 C87 C88 C89 1.2(9) no . . .
C87 C88 C89 C84 -2.1(9) no . . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.006 -0.006 0.000 1365 281 ' '
2 -0.091 0.591 0.500 1365 280 ' '
3 0.250 0.750 0.242 141 40 ' '
4 0.250 0.750 0.742 141 40 ' '
5 0.750 0.250 0.258 141 40 ' '
6 0.750 0.250 0.758 141 40 ' '
