#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/02/4100251.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_4100251
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C62 H74 N4 O8 Pd.(C3 H6 O)0.5'
_chemical_formula_sum            'C63.5 H77 N4 O8.5 Pd'
_chemical_formula_weight         1138.69
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                105.54(5)
_cell_angle_beta                 101.08(5)
_cell_angle_gamma                90.607(11)
_cell_formula_units_Z            8
_cell_length_a                   16.191(15)
_cell_length_b                   24.30(2)
_cell_length_c                   30.66(5)
_cell_measurement_temperature    173(2)
_cell_volume                     11381(24)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.329
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C63.50 H77 N4 O8.50 Pd'
_cod_database_code               4100251
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.295971(12) 0.596362(9) 0.360616(7) 0.02577(6) Uani 1 1 d . . .
C1 C 0.42048(19) 0.70535(13) 0.38004(11) 0.0343(7) Uani 1 1 d . . .
H1A H 0.4263 0.7034 0.4123 0.041 Uiso 1 1 calc R . .
H1B H 0.4104 0.7454 0.3798 0.041 Uiso 1 1 calc R . .
N2 N 0.34666(15) 0.66825(11) 0.35142(8) 0.0295(5) Uani 1 1 d . . .
C3 C 0.30545(19) 0.68449(12) 0.31502(11) 0.0307(6) Uani 1 1 d . . .
O3 O 0.32353(14) 0.72684(9) 0.30239(8) 0.0403(5) Uani 1 1 d . . .
C4 C 0.22890(19) 0.64543(13) 0.28842(11) 0.0305(6) Uani 1 1 d . . .
N5 N 0.21671(15) 0.60171(10) 0.30588(8) 0.0266(5) Uani 1 1 d . . .
C6 C 0.14956(19) 0.56408(13) 0.28998(11) 0.0323(7) Uani 1 1 d . . .
C7 C 0.08935(19) 0.56870(14) 0.25262(11) 0.0364(7) Uani 1 1 d . . .
H7A H 0.0411 0.5426 0.2407 0.044 Uiso 1 1 calc R . .
C8 C 0.1017(2) 0.61272(15) 0.23311(11) 0.0403(8) Uani 1 1 d . . .
H8A H 0.0615 0.6162 0.2072 0.048 Uiso 1 1 calc R . .
C9 C 0.1715(2) 0.65185(14) 0.25060(11) 0.0353(7) Uani 1 1 d . . .
H9A H 0.1795 0.6819 0.2371 0.042 Uiso 1 1 calc R . .
C10 C 0.1495(2) 0.51926(14) 0.31608(11) 0.0371(7) Uani 1 1 d . . .
O10 O 0.09312(15) 0.48041(11) 0.30324(9) 0.0519(7) Uani 1 1 d . . .
N11 N 0.21492(16) 0.52820(11) 0.35238(9) 0.0347(6) Uani 1 1 d . . .
C12 C 0.2223(2) 0.48605(14) 0.37887(11) 0.0361(7) Uani 1 1 d . . .
H12A H 0.1659 0.4669 0.3747 0.043 Uiso 1 1 calc R . .
H12B H 0.2411 0.5062 0.4121 0.043 Uiso 1 1 calc R . .
C13 C 0.2833(2) 0.44097(14) 0.36486(12) 0.0405(8) Uani 1 1 d . . .
C14 C 0.2978(3) 0.42367(17) 0.32087(14) 0.0629(12) Uani 1 1 d . . .
H14A H 0.2663 0.4389 0.2978 0.075 Uiso 1 1 calc R . .
C15 C 0.3575(4) 0.38436(19) 0.30880(19) 0.0822(16) Uani 1 1 d . . .
H15A H 0.3666 0.3735 0.2780 0.099 Uiso 1 1 calc R . .
C16 C 0.4025(3) 0.36166(18) 0.3413(2) 0.0706(14) Uani 1 1 d . . .
C17 C 0.3855(3) 0.3752(2) 0.38516(19) 0.0722(14) Uani 1 1 d . . .
H17A H 0.4132 0.3571 0.4073 0.087 Uiso 1 1 calc R . .
C18 C 0.3275(2) 0.41551(18) 0.39679(15) 0.0570(10) Uani 1 1 d . . .
H18A H 0.3179 0.4259 0.4275 0.068 Uiso 1 1 calc R . .
O19 O 0.4649(3) 0.32440(17) 0.3326(2) 0.132(2) Uani 1 1 d . . .
C20 C 0.5229(5) 0.3299(3) 0.3129(4) 0.181(5) Uani 1 1 d . . .
H20A H 0.5399 0.3713 0.3242 0.217 Uiso 1 1 calc R . .
H20B H 0.4945 0.3234 0.2802 0.217 Uiso 1 1 calc R . .
C21 C 0.5958(3) 0.3049(2) 0.3106(2) 0.0886(17) Uani 1 1 d . . .
H21A H 0.6137 0.3076 0.2821 0.106 Uiso 1 1 calc R . .
H21B H 0.5865 0.2638 0.3083 0.106 Uiso 1 1 calc R . .
C22 C 0.6627(5) 0.3299(4) 0.3496(4) 0.210(6) Uani 1 1 d . . .
H22A H 0.6894 0.2974 0.3593 0.252 Uiso 1 1 calc R . .
H22B H 0.6348 0.3502 0.3749 0.252 Uiso 1 1 calc R . .
C23 C 0.7317(3) 0.36900(18) 0.34954(17) 0.0605(11) Uani 1 1 d . . .
H23A H 0.7758 0.3456 0.3369 0.073 Uiso 1 1 calc R . .
H23B H 0.7565 0.3895 0.3821 0.073 Uiso 1 1 calc R . .
C24 C 0.7121(3) 0.41327(18) 0.32322(16) 0.0597(10) Uani 1 1 d . . .
H24A H 0.6632 0.4338 0.3328 0.072 Uiso 1 1 calc R . .
H24B H 0.6954 0.3934 0.2898 0.072 Uiso 1 1 calc R . .
C25 C 0.7846(2) 0.45696(16) 0.33025(14) 0.0476(9) Uani 1 1 d . . .
H25A H 0.8352 0.4366 0.3233 0.057 Uiso 1 1 calc R . .
H25B H 0.7979 0.4796 0.3631 0.057 Uiso 1 1 calc R . .
C26 C 0.7649(2) 0.49773(15) 0.29974(13) 0.0433(8) Uani 1 1 d . . .
H26A H 0.7574 0.4755 0.2669 0.052 Uiso 1 1 calc R . .
H26B H 0.7110 0.5149 0.3043 0.052 Uiso 1 1 calc R . .
C27 C 0.8331(2) 0.54537(15) 0.30990(13) 0.0421(8) Uani 1 1 d . . .
H27A H 0.8873 0.5279 0.3065 0.051 Uiso 1 1 calc R . .
H27B H 0.8392 0.5681 0.3425 0.051 Uiso 1 1 calc R . .
C28 C 0.8170(2) 0.58617(15) 0.27892(13) 0.0430(8) Uani 1 1 d . . .
H28A H 0.8635 0.6164 0.2890 0.052 Uiso 1 1 calc R . .
H28B H 0.8179 0.5644 0.2467 0.052 Uiso 1 1 calc R . .
C29 C 0.7340(2) 0.61438(15) 0.27960(12) 0.0401(8) Uani 1 1 d . . .
H29A H 0.7284 0.6409 0.2599 0.048 Uiso 1 1 calc R . .
H29B H 0.6864 0.5850 0.2674 0.048 Uiso 1 1 calc R . .
O30 O 0.73247(13) 0.64535(9) 0.32658(8) 0.0370(5) Uani 1 1 d . . .
C31 C 0.65518(19) 0.66033(13) 0.33674(11) 0.0317(7) Uani 1 1 d . . .
C32 C 0.65364(19) 0.68277(13) 0.38297(11) 0.0342(7) Uani 1 1 d . . .
H32A H 0.7044 0.6884 0.4056 0.041 Uiso 1 1 calc R . .
C33 C 0.5781(2) 0.69706(13) 0.39636(11) 0.0344(7) Uani 1 1 d . . .
H33A H 0.5779 0.7122 0.4283 0.041 Uiso 1 1 calc R . .
C34 C 0.50243(19) 0.68984(12) 0.36440(11) 0.0309(7) Uani 1 1 d . . .
C35 C 0.5056(2) 0.66953(14) 0.31776(11) 0.0374(7) Uani 1 1 d . . .
H35A H 0.4552 0.6656 0.2951 0.045 Uiso 1 1 calc R . .
C36 C 0.5811(2) 0.65491(14) 0.30361(12) 0.0395(7) Uani 1 1 d . . .
H36A H 0.5821 0.6413 0.2717 0.047 Uiso 1 1 calc R . .
C37 C 0.2537(2) 0.74734(15) 0.50685(14) 0.0482(9) Uani 1 1 d . . .
H37A H 0.2067 0.7644 0.5211 0.058 Uiso 1 1 calc R . .
H37B H 0.2523 0.7593 0.4783 0.058 Uiso 1 1 calc R . .
O38 O 0.24262(14) 0.68545(10) 0.49516(8) 0.0427(5) Uani 1 1 d . . .
C39 C 0.2673(2) 0.65554(15) 0.45391(12) 0.0398(7) Uani 1 1 d . . .
H39A H 0.2776 0.6832 0.4367 0.048 Uiso 1 1 calc R . .
H39B H 0.2204 0.6281 0.4344 0.048 Uiso 1 1 calc R . .
C40 C 0.34560(18) 0.62332(13) 0.46182(11) 0.0327(7) Uani 1 1 d . . .
N41 N 0.37188(14) 0.59460(11) 0.42300(8) 0.0281(5) Uani 1 1 d . . .
C42 C 0.44114(18) 0.56420(13) 0.42706(11) 0.0326(7) Uani 1 1 d . . .
C43 C 0.4831(2) 0.56027(16) 0.47015(12) 0.0437(8) Uani 1 1 d . . .
H43A H 0.5310 0.5382 0.4726 0.052 Uiso 1 1 calc R . .
C44 C 0.4546(2) 0.58846(16) 0.50924(12) 0.0468(9) Uani 1 1 d . . .
H44A H 0.4823 0.5854 0.5387 0.056 Uiso 1 1 calc R . .
C45 C 0.3860(2) 0.62104(16) 0.50544(12) 0.0414(8) Uani 1 1 d . . .
H45A H 0.3667 0.6416 0.5322 0.050 Uiso 1 1 calc R . .
C46 C 0.4703(2) 0.53454(15) 0.38370(12) 0.0394(7) Uani 1 1 d . . .
H46A H 0.4277 0.5036 0.3648 0.047 Uiso 1 1 calc R . .
H46B H 0.4746 0.5622 0.3656 0.047 Uiso 1 1 calc R . .
O47 O 0.54968(14) 0.51082(10) 0.39254(9) 0.0445(6) Uani 1 1 d . . .
C48 C 0.6185(2) 0.55237(16) 0.40334(14) 0.0453(8) Uani 1 1 d . . .
H48A H 0.5998 0.5906 0.4174 0.054 Uiso 1 1 calc R . .
H48B H 0.6363 0.5536 0.3745 0.054 Uiso 1 1 calc R . .
C49 C 0.6926(2) 0.53937(14) 0.43624(12) 0.0366(7) Uani 1 1 d . . .
C50 C 0.6962(2) 0.49018(14) 0.45100(12) 0.0402(8) Uani 1 1 d . . .
H50A H 0.6505 0.4620 0.4394 0.048 Uiso 1 1 calc R . .
C51 C 0.7649(2) 0.48124(14) 0.48224(12) 0.0397(8) Uani 1 1 d . . .
H51A H 0.7656 0.4471 0.4918 0.048 Uiso 1 1 calc R . .
C52 C 0.8330(2) 0.52148(14) 0.49993(11) 0.0353(7) Uani 1 1 d . . .
C53 C 0.8311(2) 0.57038(15) 0.48470(14) 0.0484(9) Uani 1 1 d . . .
H53A H 0.8772 0.5983 0.4959 0.058 Uiso 1 1 calc R . .
C54 C 0.7619(2) 0.57852(15) 0.45319(14) 0.0499(9) Uani 1 1 d . . .
H54A H 0.7619 0.6120 0.4429 0.060 Uiso 1 1 calc R . .
O55 O 0.89621(14) 0.50862(10) 0.53168(8) 0.0420(5) Uani 1 1 d . . .
C56 C 0.9741(2) 0.54426(16) 0.54913(13) 0.0436(8) Uani 1 1 d . . .
H56A H 0.9792 0.5684 0.5283 0.052 Uiso 1 1 calc R . .
H56B H 1.0223 0.5196 0.5493 0.052 Uiso 1 1 calc R . .
C57 C 0.9777(2) 0.58213(15) 0.59728(12) 0.0399(8) Uani 1 1 d . . .
H57A H 1.0349 0.6015 0.6091 0.048 Uiso 1 1 calc R . .
H57B H 0.9694 0.5577 0.6174 0.048 Uiso 1 1 calc R . .
C58 C 0.9133(2) 0.62768(14) 0.60139(12) 0.0370(7) Uani 1 1 d . . .
H58A H 0.9238 0.6541 0.5832 0.044 Uiso 1 1 calc R . .
H58B H 0.8560 0.6090 0.5882 0.044 Uiso 1 1 calc R . .
C59 C 0.9172(2) 0.66184(15) 0.65127(12) 0.0402(8) Uani 1 1 d . . .
H59A H 0.9061 0.6351 0.6692 0.048 Uiso 1 1 calc R . .
H59B H 0.9751 0.6795 0.6645 0.048 Uiso 1 1 calc R . .
C60 C 0.8557(2) 0.70849(15) 0.65745(12) 0.0424(8) Uani 1 1 d . . .
H60A H 0.7982 0.6916 0.6418 0.051 Uiso 1 1 calc R . .
H60B H 0.8702 0.7374 0.6423 0.051 Uiso 1 1 calc R . .
C61 C 0.8559(2) 0.73803(16) 0.70810(13) 0.0489(9) Uani 1 1 d . . .
H61A H 0.8312 0.7106 0.7216 0.059 Uiso 1 1 calc R . .
H61B H 0.9150 0.7481 0.7249 0.059 Uiso 1 1 calc R . .
C62 C 0.8072(2) 0.79205(16) 0.71585(14) 0.0509(9) Uani 1 1 d . . .
H62A H 0.8134 0.8093 0.7495 0.061 Uiso 1 1 calc R . .
H62B H 0.8332 0.8199 0.7033 0.061 Uiso 1 1 calc R . .
C63 C 0.7134(2) 0.78297(16) 0.69406(14) 0.0505(9) Uani 1 1 d . . .
H63A H 0.7066 0.7645 0.6605 0.061 Uiso 1 1 calc R . .
H63B H 0.6864 0.7566 0.7076 0.061 Uiso 1 1 calc R . .
C64 C 0.6686(2) 0.83816(17) 0.70104(15) 0.0558(10) Uani 1 1 d . . .
H64A H 0.6737 0.8558 0.7346 0.067 Uiso 1 1 calc R . .
H64B H 0.6974 0.8650 0.6887 0.067 Uiso 1 1 calc R . .
C65 C 0.5763(2) 0.83069(19) 0.67816(14) 0.0564(10) Uani 1 1 d . . .
H65A H 0.5468 0.8027 0.6890 0.068 Uiso 1 1 calc R . .
H65B H 0.5499 0.8676 0.6861 0.068 Uiso 1 1 calc R . .
O66 O 0.57005(15) 0.81064(12) 0.62909(9) 0.0528(6) Uani 1 1 d . . .
C67 C 0.4911(2) 0.79859(15) 0.60149(13) 0.0440(8) Uani 1 1 d . . .
C68 C 0.4169(2) 0.80322(15) 0.61772(13) 0.0435(8) Uani 1 1 d . . .
H68A H 0.4182 0.8167 0.6499 0.052 Uiso 1 1 calc R . .
C69 C 0.3403(2) 0.78801(14) 0.58662(12) 0.0414(8) Uani 1 1 d . . .
H69A H 0.2896 0.7909 0.5981 0.050 Uiso 1 1 calc R . .
C70 C 0.3360(2) 0.76897(14) 0.53984(12) 0.0395(7) Uani 1 1 d . . .
C71 C 0.4113(2) 0.76733(17) 0.52396(14) 0.0514(9) Uani 1 1 d . . .
H71A H 0.4100 0.7560 0.4917 0.062 Uiso 1 1 calc R . .
C72 C 0.4874(2) 0.78191(18) 0.55446(13) 0.0530(10) Uani 1 1 d . . .
H72A H 0.5380 0.7805 0.5430 0.064 Uiso 1 1 calc R . .
Pd2 Pd 0.690668(12) 0.400339(9) 0.155438(7) 0.02648(6) Uani 1 1 d . . .
C81 C 0.5524(2) 0.30520(15) 0.15276(13) 0.0434(8) Uani 1 1 d . . .
H81A H 0.5131 0.3361 0.1524 0.052 Uiso 1 1 calc R . .
H81B H 0.5400 0.2854 0.1753 0.052 Uiso 1 1 calc R . .
N82 N 0.63930(16) 0.33081(11) 0.16812(9) 0.0348(6) Uani 1 1 d . . .
C83 C 0.6938(2) 0.30444(14) 0.19377(11) 0.0385(7) Uani 1 1 d . . .
O83 O 0.67851(17) 0.26112(11) 0.20544(9) 0.0534(7) Uani 1 1 d . . .
C84 C 0.7813(2) 0.33362(13) 0.20832(11) 0.0343(7) Uani 1 1 d . . .
N85 N 0.79059(15) 0.37779(10) 0.19068(8) 0.0296(5) Uani 1 1 d . . .
C86 C 0.86118(19) 0.41198(13) 0.20195(10) 0.0303(6) Uani 1 1 d . . .
C87 C 0.9298(2) 0.40171(14) 0.23242(11) 0.0371(7) Uani 1 1 d . . .
H87A H 0.9806 0.4254 0.2408 0.045 Uiso 1 1 calc R . .
C88 C 0.9225(2) 0.35547(15) 0.25057(12) 0.0422(8) Uani 1 1 d . . .
H88A H 0.9692 0.3473 0.2713 0.051 Uiso 1 1 calc R . .
C89 C 0.8482(2) 0.32108(14) 0.23893(11) 0.0404(8) Uani 1 1 d . . .
H89A H 0.8434 0.2898 0.2516 0.049 Uiso 1 1 calc R . .
C90 C 0.85447(19) 0.46040(13) 0.17927(10) 0.0309(6) Uani 1 1 d . . .
O90 O 0.91733(13) 0.49230(10) 0.18379(8) 0.0425(6) Uani 1 1 d . . .
N91 N 0.77577(15) 0.46282(10) 0.15616(9) 0.0292(5) Uani 1 1 d . . .
C92 C 0.7609(2) 0.50850(13) 0.13337(11) 0.0327(7) Uani 1 1 d . . .
H92A H 0.8073 0.5387 0.1469 0.039 Uiso 1 1 calc R . .
H92B H 0.7078 0.5258 0.1396 0.039 Uiso 1 1 calc R . .
C93 C 0.75489(19) 0.48827(13) 0.08188(11) 0.0327(7) Uani 1 1 d . . .
C94 C 0.8012(2) 0.44443(13) 0.06156(11) 0.0354(7) Uani 1 1 d . . .
H94A H 0.8377 0.4262 0.0807 0.042 Uiso 1 1 calc R . .
C95 C 0.7954(2) 0.42657(14) 0.01411(13) 0.0413(8) Uani 1 1 d . . .
H95A H 0.8275 0.3962 0.0011 0.050 Uiso 1 1 calc R . .
C96 C 0.7429(2) 0.45294(14) -0.01428(12) 0.0400(8) Uani 1 1 d . . .
C97 C 0.6970(2) 0.49722(14) 0.00539(12) 0.0448(8) Uani 1 1 d . . .
H97A H 0.6615 0.5160 -0.0137 0.054 Uiso 1 1 calc R . .
C98 C 0.7027(2) 0.51442(14) 0.05294(12) 0.0408(8) Uani 1 1 d . . .
H98A H 0.6703 0.5446 0.0659 0.049 Uiso 1 1 calc R . .
O99 O 0.73038(18) 0.43779(10) -0.06200(8) 0.0503(6) Uani 1 1 d . . .
C100 C 0.7798(3) 0.39402(17) -0.08312(14) 0.0545(10) Uani 1 1 d . . .
H10A H 0.7654 0.3576 -0.0768 0.065 Uiso 1 1 calc R . .
H10B H 0.8404 0.4047 -0.0699 0.065 Uiso 1 1 calc R . .
C101 C 0.7629(3) 0.3864(2) -0.13431(15) 0.0694(12) Uani 1 1 d . . .
H10C H 0.7766 0.4237 -0.1395 0.083 Uiso 1 1 calc R . .
H10D H 0.8026 0.3592 -0.1475 0.083 Uiso 1 1 calc R . .
C102 C 0.6756(3) 0.36557(18) -0.16135(15) 0.0627(11) Uani 1 1 d . . .
H10E H 0.6356 0.3946 -0.1514 0.075 Uiso 1 1 calc R . .
H10F H 0.6741 0.3608 -0.1946 0.075 Uiso 1 1 calc R . .
C103 C 0.6482(3) 0.31004(19) -0.15480(16) 0.0630(11) Uani 1 1 d . . .
H10G H 0.6333 0.3174 -0.1240 0.076 Uiso 1 1 calc R . .
H10H H 0.6962 0.2851 -0.1552 0.076 Uiso 1 1 calc R . .
C104 C 0.5716(3) 0.27765(18) -0.19202(16) 0.0661(12) Uani 1 1 d . . .
H10I H 0.5237 0.3026 -0.1927 0.079 Uiso 1 1 calc R . .
H10J H 0.5868 0.2680 -0.2228 0.079 Uiso 1 1 calc R . .
C105 C 0.5454(3) 0.22282(19) -0.18134(17) 0.0657(11) Uani 1 1 d . . .
H10K H 0.5088 0.1975 -0.2094 0.079 Uiso 1 1 calc R . .
H10L H 0.5964 0.2025 -0.1736 0.079 Uiso 1 1 calc R . .
C106 C 0.4998(3) 0.23353(18) -0.14276(16) 0.0631(11) Uani 1 1 d . . .
H10M H 0.4414 0.2426 -0.1540 0.076 Uiso 1 1 calc R . .
H10N H 0.5276 0.2675 -0.1182 0.076 Uiso 1 1 calc R . .
C107 C 0.4963(3) 0.18285(19) -0.12180(15) 0.0600(11) Uani 1 1 d . . .
H10O H 0.4734 0.1477 -0.1466 0.072 Uiso 1 1 calc R . .
H10P H 0.5540 0.1763 -0.1071 0.072 Uiso 1 1 calc R . .
C108 C 0.4413(3) 0.1951(2) -0.08626(16) 0.0688(12) Uani 1 1 d . . .
H10Q H 0.4637 0.2312 -0.0625 0.083 Uiso 1 1 calc R . .
H10R H 0.3839 0.2013 -0.1016 0.083 Uiso 1 1 calc R . .
C109 C 0.4349(3) 0.1492(2) -0.06255(15) 0.0721(14) Uani 1 1 d . . .
H10S H 0.3838 0.1541 -0.0489 0.086 Uiso 1 1 calc R . .
H10T H 0.4274 0.1116 -0.0860 0.086 Uiso 1 1 calc R . .
O110 O 0.50629(19) 0.14846(13) -0.02677(10) 0.0658(8) Uani 1 1 d . . .
C111 C 0.5111(2) 0.18756(17) 0.01603(13) 0.0503(9) Uani 1 1 d . . .
C112 C 0.4564(2) 0.22927(17) 0.02663(13) 0.0512(10) Uani 1 1 d . . .
H11A H 0.4098 0.2329 0.0037 0.061 Uiso 1 1 calc R . .
C113 C 0.4690(2) 0.26627(17) 0.07087(14) 0.0486(9) Uani 1 1 d . . .
H11B H 0.4300 0.2947 0.0778 0.058 Uiso 1 1 calc R . .
C114 C 0.5367(2) 0.26295(15) 0.10520(12) 0.0406(8) Uani 1 1 d . . .
C115 C 0.5909(2) 0.21940(15) 0.09393(12) 0.0438(8) Uani 1 1 d . . .
H11C H 0.6372 0.2154 0.1169 0.053 Uiso 1 1 calc R . .
C116 C 0.5787(2) 0.18190(17) 0.04996(13) 0.0490(9) Uani 1 1 d . . .
H11D H 0.6162 0.1525 0.0430 0.059 Uiso 1 1 calc R . .
C117 C 0.5048(2) 0.50406(19) 0.26495(12) 0.0520(10) Uani 1 1 d . . .
H11E H 0.5018 0.5344 0.2934 0.062 Uiso 1 1 calc R . .
H11F H 0.5349 0.4725 0.2742 0.062 Uiso 1 1 calc R . .
O118 O 0.55165(14) 0.52678(11) 0.23725(8) 0.0448(6) Uani 1 1 d . . .
C119 C 0.5902(2) 0.48587(15) 0.20720(11) 0.0383(7) Uani 1 1 d . . .
H11G H 0.5964 0.4513 0.2185 0.046 Uiso 1 1 calc R . .
H11H H 0.6474 0.5014 0.2081 0.046 Uiso 1 1 calc R . .
C120 C 0.54246(18) 0.46855(13) 0.15765(11) 0.0313(7) Uani 1 1 d . . .
N121 N 0.57927(14) 0.43037(10) 0.12716(8) 0.0274(5) Uani 1 1 d . . .
C122 C 0.53903(18) 0.41134(13) 0.08238(10) 0.0293(6) Uani 1 1 d . . .
C123 C 0.45967(19) 0.42802(15) 0.06783(11) 0.0357(7) Uani 1 1 d . . .
H12C H 0.4305 0.4124 0.0368 0.043 Uiso 1 1 calc R . .
C124 C 0.4227(2) 0.46742(16) 0.09837(12) 0.0412(8) Uani 1 1 d . . .
H12D H 0.3686 0.4798 0.0884 0.049 Uiso 1 1 calc R . .
C125 C 0.46544(19) 0.48877(14) 0.14370(12) 0.0368(7) Uani 1 1 d . . .
H12E H 0.4420 0.5171 0.1650 0.044 Uiso 1 1 calc R . .
C126 C 0.58394(19) 0.36978(14) 0.05059(10) 0.0327(7) Uani 1 1 d . . .
H12F H 0.6369 0.3889 0.0487 0.039 Uiso 1 1 calc R . .
H12G H 0.5989 0.3371 0.0635 0.039 Uiso 1 1 calc R . .
O127 O 0.53344(14) 0.34906(9) 0.00552(7) 0.0366(5) Uani 1 1 d . . .
C128 C 0.5403(2) 0.38564(14) -0.02339(11) 0.0383(7) Uani 1 1 d . . .
H12H H 0.5938 0.3801 -0.0346 0.046 Uiso 1 1 calc R . .
H12I H 0.5407 0.4261 -0.0054 0.046 Uiso 1 1 calc R . .
C129 C 0.46713(19) 0.37211(13) -0.06385(11) 0.0345(7) Uani 1 1 d . . .
C130 C 0.4721(2) 0.39255(14) -0.10164(11) 0.0366(7) Uani 1 1 d . . .
H13A H 0.5218 0.4139 -0.1013 0.044 Uiso 1 1 calc R . .
C131 C 0.4064(2) 0.38244(14) -0.13965(11) 0.0378(7) Uani 1 1 d . . .
H13B H 0.4108 0.3976 -0.1647 0.045 Uiso 1 1 calc R . .
C132 C 0.3338(2) 0.35004(13) -0.14114(11) 0.0375(7) Uani 1 1 d . . .
C133 C 0.3279(2) 0.32920(14) -0.10387(12) 0.0390(7) Uani 1 1 d . . .
H13C H 0.2788 0.3071 -0.1044 0.047 Uiso 1 1 calc R . .
C134 C 0.3944(2) 0.34083(14) -0.06573(11) 0.0370(7) Uani 1 1 d . . .
H13D H 0.3894 0.3268 -0.0402 0.044 Uiso 1 1 calc R . .
O135 O 0.27312(16) 0.34384(11) -0.18021(8) 0.0485(6) Uani 1 1 d . . .
C136 C 0.2012(2) 0.30388(16) -0.19038(14) 0.0543(10) Uani 1 1 d . . .
H13E H 0.2143 0.2752 -0.1728 0.065 Uiso 1 1 calc R . .
H13F H 0.1894 0.2834 -0.2237 0.065 Uiso 1 1 calc R . .
C137 C 0.1236(2) 0.33343(16) -0.17810(14) 0.0540(10) Uani 1 1 d . . .
H13G H 0.0736 0.3068 -0.1939 0.065 Uiso 1 1 calc R . .
H13H H 0.1182 0.3671 -0.1906 0.065 Uiso 1 1 calc R . .
C138 C 0.1218(2) 0.35347(18) -0.12697(14) 0.0517(10) Uani 1 1 d . . .
H13I H 0.1275 0.3203 -0.1138 0.062 Uiso 1 1 calc R . .
H13J H 0.1703 0.3813 -0.1108 0.062 Uiso 1 1 calc R . .
C139 C 0.0410(3) 0.3810(3) -0.11885(17) 0.0793(15) Uani 1 1 d . . .
H13K H 0.0455 0.4209 -0.1208 0.095 Uiso 1 1 calc R . .
H13L H -0.0060 0.3602 -0.1438 0.095 Uiso 1 1 calc R . .
C140 C 0.0204(3) 0.3815(3) -0.0732(2) 0.103(2) Uani 1 1 d . . .
H14D H -0.0371 0.3949 -0.0731 0.124 Uiso 1 1 calc R . .
H14E H 0.0182 0.3415 -0.0714 0.124 Uiso 1 1 calc R . .
C141 C 0.0759(3) 0.4158(2) -0.03131(18) 0.0787(14) Uani 1 1 d . . .
H14F H 0.0847 0.4547 -0.0347 0.094 Uiso 1 1 calc R . .
H14G H 0.1314 0.3988 -0.0286 0.094 Uiso 1 1 calc R . .
C142 C 0.0456(3) 0.4211(3) 0.0127(2) 0.0882(16) Uani 1 1 d . . .
H14H H -0.0058 0.4428 0.0110 0.106 Uiso 1 1 calc R . .
H14I H 0.0277 0.3820 0.0127 0.106 Uiso 1 1 calc R . .
C143 C 0.0990(3) 0.4470(3) 0.05701(19) 0.0908(17) Uani 1 1 d . . .
H14J H 0.1126 0.4875 0.0590 0.109 Uiso 1 1 calc R . .
H14K H 0.1526 0.4277 0.0585 0.109 Uiso 1 1 calc R . .
C144 C 0.0636(3) 0.4452(3) 0.09877(19) 0.0809(14) Uani 1 1 d . . .
H14L H 0.0134 0.4681 0.0989 0.097 Uiso 1 1 calc R . .
H14M H 0.0440 0.4051 0.0949 0.097 Uiso 1 1 calc R . .
C145 C 0.1194(3) 0.4657(2) 0.14379(19) 0.0831(16) Uani 1 1 d . . .
H14N H 0.1407 0.5056 0.1484 0.100 Uiso 1 1 calc R . .
H14O H 0.0880 0.4652 0.1684 0.100 Uiso 1 1 calc R . .
O146 O 0.18967(18) 0.42924(14) 0.14647(11) 0.0727(9) Uani 1 1 d . . .
C147 C 0.2609(2) 0.44838(18) 0.17944(14) 0.0530(9) Uani 1 1 d . . .
C148 C 0.3239(3) 0.40956(16) 0.18148(15) 0.0552(10) Uani 1 1 d . . .
H14B H 0.3138 0.3714 0.1621 0.066 Uiso 1 1 calc R . .
C149 C 0.4003(2) 0.42632(16) 0.21137(13) 0.0478(9) Uani 1 1 d . . .
H14C H 0.4420 0.3994 0.2130 0.057 Uiso 1 1 calc R . .
C150 C 0.4171(2) 0.48228(16) 0.23917(12) 0.0421(8) Uani 1 1 d . . .
C151 C 0.3529(2) 0.51938(16) 0.23762(13) 0.0466(8) Uani 1 1 d . . .
H15B H 0.3627 0.5574 0.2572 0.056 Uiso 1 1 calc R . .
C152 C 0.2754(2) 0.50296(17) 0.20863(13) 0.0473(9) Uani 1 1 d . . .
H15C H 0.2322 0.5291 0.2088 0.057 Uiso 1 1 calc R . .
Pd3 Pd 0.813638(12) 0.086687(9) 0.344113(7) 0.02661(6) Uani 1 1 d . . .
C161 C 0.95265(19) 0.18131(13) 0.34843(12) 0.0376(7) Uani 1 1 d . . .
H16D H 0.9669 0.2000 0.3256 0.045 Uiso 1 1 calc R . .
H16E H 0.9915 0.1504 0.3500 0.045 Uiso 1 1 calc R . .
N162 N 0.86626(16) 0.15579(11) 0.33201(9) 0.0313(5) Uani 1 1 d . . .
C163 C 0.8131(2) 0.18132(13) 0.30492(11) 0.0346(7) Uani 1 1 d . . .
O163 O 0.83046(17) 0.22361(11) 0.29202(9) 0.0513(6) Uani 1 1 d . . .
C164 C 0.7253(2) 0.15294(13) 0.29006(11) 0.0336(7) Uani 1 1 d . . .
N165 N 0.71451(15) 0.10975(10) 0.30845(9) 0.0298(5) Uani 1 1 d . . .
C166 C 0.64366(19) 0.07577(13) 0.29713(11) 0.0322(7) Uani 1 1 d . . .
C167 C 0.5754(2) 0.08570(14) 0.26612(11) 0.0367(7) Uani 1 1 d . . .
H16A H 0.5245 0.0622 0.2577 0.044 Uiso 1 1 calc R . .
C168 C 0.5841(2) 0.13168(16) 0.24760(12) 0.0426(8) Uani 1 1 d . . .
H16B H 0.5378 0.1399 0.2266 0.051 Uiso 1 1 calc R . .
C169 C 0.6589(2) 0.16557(15) 0.25921(12) 0.0414(8) Uani 1 1 d . . .
H16C H 0.6644 0.1966 0.2463 0.050 Uiso 1 1 calc R . .
C170 C 0.6490(2) 0.02816(14) 0.32039(11) 0.0360(7) Uani 1 1 d . . .
O170 O 0.58511(14) -0.00245(11) 0.31713(9) 0.0468(6) Uani 1 1 d . . .
N171 N 0.72765(16) 0.02491(11) 0.34368(9) 0.0331(6) Uani 1 1 d . . .
C172 C 0.7395(2) -0.01673(13) 0.37012(11) 0.0357(7) Uani 1 1 d . . .
H17F H 0.7936 -0.0345 0.3668 0.043 Uiso 1 1 calc R . .
H17G H 0.6936 -0.0473 0.3573 0.043 Uiso 1 1 calc R . .
C173 C 0.74035(18) 0.00943(13) 0.42104(11) 0.0325(7) Uani 1 1 d . . .
C174 C 0.7058(2) 0.06120(13) 0.43766(12) 0.0368(7) Uani 1 1 d . . .
H17B H 0.6798 0.0810 0.4163 0.044 Uiso 1 1 calc R . .
C175 C 0.7083(2) 0.08485(14) 0.48452(11) 0.0361(7) Uani 1 1 d . . .
H17C H 0.6860 0.1209 0.4949 0.043 Uiso 1 1 calc R . .
C176 C 0.7434(2) 0.05575(14) 0.51602(11) 0.0379(7) Uani 1 1 d . . .
C177 C 0.7753(2) 0.00292(15) 0.49998(12) 0.0464(9) Uani 1 1 d . . .
H17D H 0.7976 -0.0181 0.5211 0.056 Uiso 1 1 calc R . .
C178 C 0.7748(2) -0.01928(14) 0.45351(12) 0.0425(8) Uani 1 1 d . . .
H17E H 0.7985 -0.0549 0.4433 0.051 Uiso 1 1 calc R . .
O179 O 0.74887(18) 0.07461(10) 0.56292(8) 0.0494(6) Uani 1 1 d . . .
C180 C 0.7233(2) 0.13103(14) 0.58140(12) 0.0412(8) Uani 1 1 d . . .
H18B H 0.6628 0.1334 0.5689 0.049 Uiso 1 1 calc R . .
H18C H 0.7564 0.1596 0.5729 0.049 Uiso 1 1 calc R . .
C181 C 0.7389(2) 0.14261(15) 0.63340(12) 0.0453(8) Uani 1 1 d . . .
H18D H 0.7073 0.1124 0.6409 0.054 Uiso 1 1 calc R . .
H18E H 0.7158 0.1796 0.6464 0.054 Uiso 1 1 calc R . .
C182 C 0.8316(2) 0.14476(14) 0.65726(13) 0.0456(8) Uani 1 1 d . . .
H18F H 0.8620 0.1199 0.6352 0.055 Uiso 1 1 calc R . .
H18G H 0.8345 0.1283 0.6837 0.055 Uiso 1 1 calc R . .
C183 C 0.8781(2) 0.20425(14) 0.67500(12) 0.0421(8) Uani 1 1 d . . .
H18H H 0.8540 0.2274 0.7008 0.050 Uiso 1 1 calc R . .
H18I H 0.9381 0.2000 0.6875 0.050 Uiso 1 1 calc R . .
C184 C 0.8738(2) 0.23681(14) 0.63842(11) 0.0368(7) Uani 1 1 d . . .
H18J H 0.8817 0.2099 0.6092 0.044 Uiso 1 1 calc R . .
H18K H 0.8169 0.2512 0.6327 0.044 Uiso 1 1 calc R . .
C185 C 0.9394(2) 0.28718(14) 0.65170(12) 0.0373(7) Uani 1 1 d . . .
H18L H 0.9965 0.2726 0.6540 0.045 Uiso 1 1 calc R . .
H18M H 0.9357 0.3124 0.6824 0.045 Uiso 1 1 calc R . .
C186 C 0.92653(19) 0.32195(14) 0.61641(11) 0.0363(7) Uani 1 1 d . . .
H18N H 0.9207 0.2954 0.5851 0.044 Uiso 1 1 calc R . .
H18O H 0.8732 0.3413 0.6178 0.044 Uiso 1 1 calc R . .
C187 C 0.9980(2) 0.36687(14) 0.62396(11) 0.0381(7) Uani 1 1 d . . .
H18P H 1.0498 0.3471 0.6186 0.046 Uiso 1 1 calc R . .
H18Q H 1.0088 0.3901 0.6566 0.046 Uiso 1 1 calc R . .
C188 C 0.9814(2) 0.40721(14) 0.59289(11) 0.0405(8) Uani 1 1 d . . .
H18R H 0.9374 0.4328 0.6029 0.049 Uiso 1 1 calc R . .
H18S H 1.0336 0.4315 0.5975 0.049 Uiso 1 1 calc R . .
C189 C 0.9534(2) 0.37764(14) 0.54165(11) 0.0370(7) Uani 1 1 d . . .
H18T H 0.8990 0.3554 0.5359 0.044 Uiso 1 1 calc R . .
H18U H 0.9456 0.4065 0.5240 0.044 Uiso 1 1 calc R . .
O190 O 1.01669(13) 0.34016(10) 0.52687(8) 0.0383(5) Uani 1 1 d . . .
C191 C 0.99698(18) 0.30409(13) 0.48288(11) 0.0320(7) Uani 1 1 d . . .
C192 C 1.05470(19) 0.26378(14) 0.47142(12) 0.0362(7) Uani 1 1 d . . .
H19A H 1.1048 0.2630 0.4932 0.043 Uiso 1 1 calc R . .
C193 C 1.03932(19) 0.22470(14) 0.42837(12) 0.0364(7) Uani 1 1 d . . .
H19B H 1.0790 0.1969 0.4212 0.044 Uiso 1 1 calc R . .
C194 C 0.96742(19) 0.22473(13) 0.39508(11) 0.0325(7) Uani 1 1 d . . .
C195 C 0.91079(19) 0.26614(14) 0.40688(12) 0.0367(7) Uani 1 1 d . . .
H19C H 0.8616 0.2677 0.3848 0.044 Uiso 1 1 calc R . .
C196 C 0.92469(19) 0.30542(14) 0.45050(11) 0.0351(7) Uani 1 1 d . . .
H19D H 0.8848 0.3330 0.4580 0.042 Uiso 1 1 calc R . .
C197 C 0.9960(2) -0.01704(16) 0.23420(12) 0.0420(8) Uani 1 1 d . . .
H19E H 0.9681 0.0149 0.2243 0.050 Uiso 1 1 calc R . .
H19F H 1.0039 -0.0464 0.2062 0.050 Uiso 1 1 calc R . .
O198 O 0.94224(14) -0.04160(10) 0.25775(8) 0.0397(5) Uani 1 1 d . . .
C199 C 0.9055(2) -0.00126(14) 0.28966(11) 0.0361(7) Uani 1 1 d . . .
H19G H 0.8470 -0.0155 0.2876 0.043 Uiso 1 1 calc R . .
H19H H 0.9028 0.0351 0.2808 0.043 Uiso 1 1 calc R . .
C200 C 0.95249(18) 0.01082(12) 0.33933(11) 0.0310(6) Uani 1 1 d . . .
N201 N 0.92206(14) 0.05215(10) 0.37064(8) 0.0274(5) Uani 1 1 d . . .
C202 C 0.96201(19) 0.06611(12) 0.41556(11) 0.0302(6) Uani 1 1 d . . .
C203 C 1.0329(2) 0.03870(14) 0.42993(11) 0.0378(7) Uani 1 1 d . . .
H20C H 1.0606 0.0491 0.4615 0.045 Uiso 1 1 calc R . .
C204 C 1.0627(2) -0.00376(14) 0.39803(12) 0.0401(8) Uani 1 1 d . . .
H20D H 1.1111 -0.0228 0.4074 0.048 Uiso 1 1 calc R . .
C205 C 1.0215(2) -0.01830(13) 0.35227(11) 0.0350(7) Uani 1 1 d . . .
H20E H 1.0404 -0.0480 0.3300 0.042 Uiso 1 1 calc R . .
C206 C 0.92677(19) 0.11176(13) 0.44920(10) 0.0316(6) Uani 1 1 d . . .
H20F H 0.9139 0.1450 0.4367 0.038 Uiso 1 1 calc R . .
H20G H 0.8742 0.0968 0.4553 0.038 Uiso 1 1 calc R . .
O207 O 0.98925(13) 0.12827(10) 0.49052(8) 0.0395(5) Uani 1 1 d . . .
C208 C 0.9632(2) 0.16865(14) 0.52727(11) 0.0388(7) Uani 1 1 d . . .
H20H H 0.9084 0.1552 0.5319 0.047 Uiso 1 1 calc R . .
H20I H 0.9567 0.2060 0.5203 0.047 Uiso 1 1 calc R . .
C209 C 1.03008(19) 0.17454(13) 0.56995(11) 0.0341(7) Uani 1 1 d . . .
C210 C 1.0313(2) 0.13505(14) 0.59571(12) 0.0416(8) Uani 1 1 d . . .
H21C H 0.9877 0.1054 0.5868 0.050 Uiso 1 1 calc R . .
C211 C 1.0941(2) 0.13790(15) 0.63369(13) 0.0444(8) Uani 1 1 d . . .
H21D H 1.0935 0.1102 0.6504 0.053 Uiso 1 1 calc R . .
C212 C 1.1579(2) 0.18091(15) 0.64767(12) 0.0419(8) Uani 1 1 d . . .
C213 C 1.1568(2) 0.22149(17) 0.62336(13) 0.0528(10) Uani 1 1 d . . .
H21E H 1.1995 0.2518 0.6329 0.063 Uiso 1 1 calc R . .
C214 C 1.0931(2) 0.21776(15) 0.58500(12) 0.0457(8) Uani 1 1 d . . .
H21F H 1.0931 0.2459 0.5687 0.055 Uiso 1 1 calc R . .
O215 O 1.21644(17) 0.17907(12) 0.68604(9) 0.0587(7) Uani 1 1 d . . .
C216 C 1.2938(2) 0.21470(17) 0.69989(14) 0.0534(10) Uani 1 1 d . . .
H21G H 1.3077 0.2292 0.7340 0.064 Uiso 1 1 calc R . .
H21H H 1.2860 0.2481 0.6871 0.064 Uiso 1 1 calc R . .
C217 C 1.3660(2) 0.18233(17) 0.68326(13) 0.0521(10) Uani 1 1 d . . .
H21I H 1.3700 0.1472 0.6938 0.062 Uiso 1 1 calc R . .
H21J H 1.4192 0.2063 0.6978 0.062 Uiso 1 1 calc R . .
C218 C 1.3582(3) 0.16568(17) 0.63136(14) 0.0575(11) Uani 1 1 d . . .
H21K H 1.3047 0.1423 0.6166 0.069 Uiso 1 1 calc R . .
H21L H 1.3558 0.2008 0.6207 0.069 Uiso 1 1 calc R . .
C219 C 1.4296(3) 0.1327(2) 0.61607(17) 0.0747(14) Uani 1 1 d . . .
H21M H 1.4297 0.0960 0.6243 0.090 Uiso 1 1 calc R . .
H21N H 1.4837 0.1548 0.6321 0.090 Uiso 1 1 calc R . .
C220 C 1.4207(3) 0.1203(3) 0.5608(2) 0.0909(17) Uani 1 1 d . . .
H22E H 1.3627 0.1046 0.5450 0.109 Uiso 1 1 calc R . .
H22F H 1.4309 0.1565 0.5531 0.109 Uiso 1 1 calc R . .
C221 C 1.4793(4) 0.0808(3) 0.5452(2) 0.101(2) Uani 1 1 d . . .
H22G H 1.4598 0.0419 0.5449 0.122 Uiso 1 1 calc R . .
H22H H 1.5346 0.0910 0.5668 0.122 Uiso 1 1 calc R . .
C222 C 1.4897(4) 0.0810(3) 0.49497(17) 0.098(2) Uani 1 1 d . . .
H22I H 1.5033 0.1210 0.4953 0.118 Uiso 1 1 calc R . .
H22J H 1.5388 0.0589 0.4879 0.118 Uiso 1 1 calc R . .
C223 C 1.4138(3) 0.0567(2) 0.45550(16) 0.0699(12) Uani 1 1 d . . .
H22K H 1.3952 0.0182 0.4566 0.084 Uiso 1 1 calc R . .
H22L H 1.3664 0.0818 0.4594 0.084 Uiso 1 1 calc R . .
C224 C 1.4365(2) 0.05245(17) 0.40886(13) 0.0514(9) Uani 1 1 d . . .
H22M H 1.4495 0.0916 0.4070 0.062 Uiso 1 1 calc R . .
H22N H 1.4884 0.0314 0.4071 0.062 Uiso 1 1 calc R . .
C225 C 1.3691(2) 0.02312(16) 0.36782(15) 0.0521(9) Uani 1 1 d . . .
H22O H 1.3912 0.0172 0.3391 0.063 Uiso 1 1 calc R . .
H22P H 1.3514 -0.0148 0.3705 0.063 Uiso 1 1 calc R . .
O226 O 1.29819(16) 0.05811(10) 0.36609(9) 0.0520(6) Uani 1 1 d . . .
C227 C 1.2293(2) 0.03805(15) 0.33160(13) 0.0437(8) Uani 1 1 d . . .
C228 C 1.2189(2) -0.01584(15) 0.30052(13) 0.0430(8) Uani 1 1 d . . .
H22C H 1.2624 -0.0417 0.3018 0.052 Uiso 1 1 calc R . .
C229 C 1.1448(2) -0.03211(14) 0.26748(12) 0.0413(8) Uani 1 1 d . . .
H22D H 1.1382 -0.0693 0.2465 0.050 Uiso 1 1 calc R . .
C230 C 1.0801(2) 0.00458(14) 0.26440(12) 0.0388(7) Uani 1 1 d . . .
C231 C 1.0932(2) 0.05963(14) 0.29475(12) 0.0411(8) Uani 1 1 d . . .
H23C H 1.0511 0.0862 0.2925 0.049 Uiso 1 1 calc R . .
C232 C 1.1659(2) 0.07604(15) 0.32786(14) 0.0457(8) Uani 1 1 d . . .
H23D H 1.1731 0.1136 0.3484 0.055 Uiso 1 1 calc R . .
Pd4 Pd 0.212019(13) 0.885184(9) 0.141739(8) 0.02966(6) Uani 1 1 d . . .
C241 C 0.0811(2) 0.77928(14) 0.12297(12) 0.0391(8) Uani 1 1 d . . .
H24F H 0.0898 0.7392 0.1235 0.047 Uiso 1 1 calc R . .
H24G H 0.0768 0.7809 0.0907 0.047 Uiso 1 1 calc R . .
N242 N 0.15501(16) 0.81554(11) 0.15194(9) 0.0338(6) Uani 1 1 d . . .
C243 C 0.1928(2) 0.80052(13) 0.18952(12) 0.0366(7) Uani 1 1 d . . .
O243 O 0.17285(15) 0.75855(10) 0.20225(9) 0.0457(6) Uani 1 1 d . . .
C244 C 0.2670(2) 0.84074(13) 0.21791(11) 0.0337(7) Uani 1 1 d . . .
N245 N 0.28031(16) 0.88497(11) 0.20101(9) 0.0315(6) Uani 1 1 d . . .
C246 C 0.34586(19) 0.92367(14) 0.21893(12) 0.0362(7) Uani 1 1 d . . .
C247 C 0.4034(2) 0.91977(15) 0.25748(12) 0.0417(8) Uani 1 1 d . . .
H24C H 0.4507 0.9466 0.2706 0.050 Uiso 1 1 calc R . .
C248 C 0.3900(2) 0.87513(16) 0.27650(12) 0.0442(8) Uani 1 1 d . . .
H24D H 0.4281 0.8720 0.3033 0.053 Uiso 1 1 calc R . .
C249 C 0.3218(2) 0.83525(15) 0.25688(12) 0.0412(8) Uani 1 1 d . . .
H24E H 0.3130 0.8049 0.2699 0.049 Uiso 1 1 calc R . .
C250 C 0.3479(2) 0.96862(14) 0.19292(12) 0.0394(8) Uani 1 1 d . . .
O250 O 0.39879(16) 1.01070(11) 0.20908(10) 0.0556(7) Uani 1 1 d . . .
N251 N 0.28930(16) 0.95629(11) 0.15369(10) 0.0386(6) Uani 1 1 d . . .
C252 C 0.2797(2) 0.99837(15) 0.12701(13) 0.0409(8) Uani 1 1 d . . .
H25G H 0.2757 0.9783 0.0939 0.049 Uiso 1 1 calc R . .
H25H H 0.3306 1.0252 0.1372 0.049 Uiso 1 1 calc R . .
C253 C 0.2025(2) 1.03233(13) 0.13235(12) 0.0372(7) Uani 1 1 d . . .
C254 C 0.1746(2) 1.04803(14) 0.17328(11) 0.0393(8) Uani 1 1 d . . .
H25C H 0.2043 1.0369 0.1991 0.047 Uiso 1 1 calc R . .
C255 C 0.1040(2) 1.07977(14) 0.17807(12) 0.0432(8) Uani 1 1 d . . .
H25D H 0.0861 1.0898 0.2068 0.052 Uiso 1 1 calc R . .
C256 C 0.0601(2) 1.09664(15) 0.14107(13) 0.0448(8) Uani 1 1 d . . .
C257 C 0.0879(3) 1.08108(19) 0.09941(14) 0.0564(10) Uani 1 1 d . . .
H25E H 0.0584 1.0923 0.0736 0.068 Uiso 1 1 calc R . .
C258 C 0.1577(2) 1.04956(17) 0.09538(13) 0.0508(9) Uani 1 1 d . . .
H25F H 0.1757 1.0394 0.0667 0.061 Uiso 1 1 calc R . .
O259 O -0.00945(17) 1.12824(12) 0.14163(9) 0.0554(7) Uani 1 1 d . . .
C260 C -0.0440(2) 1.14207(16) 0.18263(14) 0.0516(9) Uani 1 1 d . . .
H26C H -0.0012 1.1646 0.2092 0.062 Uiso 1 1 calc R . .
H26D H -0.0608 1.1065 0.1895 0.062 Uiso 1 1 calc R . .
C261 C -0.1202(3) 1.17661(17) 0.17494(17) 0.0617(11) Uani 1 1 d . . .
H26E H -0.1012 1.2132 0.1704 0.074 Uiso 1 1 calc R . .
H26F H -0.1439 1.1860 0.2033 0.074 Uiso 1 1 calc R . .
C262 C -0.1902(3) 1.14763(19) 0.13426(16) 0.0608(11) Uani 1 1 d . . .
H26G H -0.1647 1.1209 0.1108 0.073 Uiso 1 1 calc R . .
H26H H -0.2158 1.1773 0.1202 0.073 Uiso 1 1 calc R . .
C263 C -0.2607(2) 1.11440(18) 0.14507(15) 0.0548(10) Uani 1 1 d . . .
H26I H -0.2996 1.0950 0.1157 0.066 Uiso 1 1 calc R . .
H26J H -0.2930 1.1420 0.1641 0.066 Uiso 1 1 calc R . .
C264 C -0.2310(2) 1.06964(15) 0.17040(13) 0.0436(8) Uani 1 1 d . . .
H26K H -0.1866 1.0484 0.1562 0.052 Uiso 1 1 calc R . .
H26L H -0.2058 1.0894 0.2030 0.052 Uiso 1 1 calc R . .
C265 C -0.3022(2) 1.02724(16) 0.16892(13) 0.0455(8) Uani 1 1 d . . .
H26M H -0.3234 1.0046 0.1365 0.055 Uiso 1 1 calc R . .
H26N H -0.3493 1.0487 0.1799 0.055 Uiso 1 1 calc R . .
C266 C -0.2751(2) 0.98634(15) 0.19832(12) 0.0420(8) Uani 1 1 d . . .
H26O H -0.2224 0.9696 0.1908 0.050 Uiso 1 1 calc R . .
H26P H -0.2629 1.0083 0.2313 0.050 Uiso 1 1 calc R . .
C267 C -0.3415(2) 0.93814(16) 0.19096(13) 0.0457(8) Uani 1 1 d . . .
H26Q H -0.3514 0.9153 0.1582 0.055 Uiso 1 1 calc R . .
H26R H -0.3950 0.9553 0.1966 0.055 Uiso 1 1 calc R . .
C268 C -0.3198(2) 0.89766(16) 0.22149(13) 0.0443(8) Uani 1 1 d . . .
H26S H -0.3196 0.9190 0.2539 0.053 Uiso 1 1 calc R . .
H26T H -0.3648 0.8664 0.2122 0.053 Uiso 1 1 calc R . .
C269 C -0.2357(2) 0.87135(15) 0.21947(12) 0.0416(8) Uani 1 1 d . . .
H26U H -0.1893 0.9016 0.2322 0.050 Uiso 1 1 calc R . .
H26V H -0.2281 0.8438 0.2383 0.050 Uiso 1 1 calc R . .
O270 O -0.23366(14) 0.84256(10) 0.17225(8) 0.0420(5) Uani 1 1 d . . .
C271 C -0.1557(2) 0.82703(14) 0.16294(11) 0.0366(7) Uani 1 1 d . . .
C272 C -0.1511(2) 0.80857(15) 0.11687(12) 0.0429(8) Uani 1 1 d . . .
H27C H -0.2000 0.8064 0.0936 0.051 Uiso 1 1 calc R . .
C273 C -0.0752(2) 0.79329(15) 0.10489(12) 0.0417(8) Uani 1 1 d . . .
H27D H -0.0730 0.7805 0.0730 0.050 Uiso 1 1 calc R . .
C274 C -0.0016(2) 0.79579(13) 0.13750(12) 0.0360(7) Uani 1 1 d . . .
C275 C -0.0079(2) 0.81304(14) 0.18372(11) 0.0386(7) Uani 1 1 d . . .
H27E H 0.0409 0.8143 0.2069 0.046 Uiso 1 1 calc R . .
C276 C -0.0842(2) 0.82865(14) 0.19702(12) 0.0401(7) Uani 1 1 d . . .
H27F H -0.0873 0.8402 0.2288 0.048 Uiso 1 1 calc R . .
C277 C 0.3002(3) 0.7396(2) 0.0272(2) 0.0857(16) Uani 1 1 d . . .
H27G H 0.3455 0.7494 0.0125 0.103 Uiso 1 1 calc R . .
H27H H 0.3158 0.7054 0.0378 0.103 Uiso 1 1 calc R . .
O278 O 0.2948(2) 0.78843(17) 0.06831(13) 0.0871(11) Uani 1 1 d . . .
C279 C 0.2926(2) 0.84011(17) 0.05708(14) 0.0496(9) Uani 1 1 d . . .
H27I H 0.3251 0.8377 0.0325 0.060 Uiso 1 1 calc R . .
H27J H 0.3211 0.8706 0.0846 0.060 Uiso 1 1 calc R . .
C280 C 0.2051(2) 0.85742(14) 0.04084(12) 0.0381(7) Uani 1 1 d . . .
N281 N 0.15669(16) 0.87850(11) 0.07335(9) 0.0332(6) Uani 1 1 d . . .
C282 C 0.0788(2) 0.89388(14) 0.05913(12) 0.0358(7) Uani 1 1 d . . .
C283 C 0.0459(2) 0.88767(15) 0.01254(12) 0.0433(8) Uani 1 1 d . . .
H28C H -0.0099 0.8978 0.0031 0.052 Uiso 1 1 calc R . .
C284 C 0.0945(2) 0.86680(16) -0.01997(12) 0.0453(8) Uani 1 1 d . . .
H28D H 0.0727 0.8625 -0.0518 0.054 Uiso 1 1 calc R . .
C285 C 0.1744(2) 0.85243(14) -0.00555(11) 0.0399(7) Uani 1 1 d . . .
H28E H 0.2091 0.8390 -0.0274 0.048 Uiso 1 1 calc R . .
C286 C 0.02882(19) 0.91915(15) 0.09525(12) 0.0379(7) Uani 1 1 d . . .
H28F H 0.0287 0.8946 0.1163 0.046 Uiso 1 1 calc R . .
H28G H 0.0535 0.9577 0.1137 0.046 Uiso 1 1 calc R . .
O287 O -0.05408(14) 0.92245(11) 0.07159(9) 0.0487(6) Uani 1 1 d . . .
C288 C -0.1070(2) 0.95529(16) 0.09899(13) 0.0458(8) Uani 1 1 d . . .
H28H H -0.0773 0.9923 0.1180 0.055 Uiso 1 1 calc R . .
H28I H -0.1237 0.9344 0.1199 0.055 Uiso 1 1 calc R . .
C289 C -0.1835(2) 0.96519(15) 0.06616(13) 0.0439(8) Uani 1 1 d . . .
C290 C -0.1824(3) 1.00764(17) 0.04473(15) 0.0586(10) Uani 1 1 d . . .
H29C H -0.1327 1.0321 0.0519 0.070 Uiso 1 1 calc R . .
C291 C -0.2505(3) 1.01643(18) 0.01310(15) 0.0619(11) Uani 1 1 d . . .
H29D H -0.2472 1.0471 -0.0004 0.074 Uiso 1 1 calc R . .
C292 C -0.3227(3) 0.98155(19) 0.00110(16) 0.0587(10) Uani 1 1 d . . .
C293 C -0.3262(3) 0.9399(3) 0.0227(2) 0.103(2) Uani 1 1 d . . .
H29E H -0.3762 0.9156 0.0157 0.124 Uiso 1 1 calc R . .
C294 C -0.2569(3) 0.9322(2) 0.0552(2) 0.0884(18) Uani 1 1 d . . .
H29F H -0.2613 0.9030 0.0700 0.106 Uiso 1 1 calc R . .
O295 O -0.3857(2) 0.99466(16) -0.03071(13) 0.0826(10) Uani 1 1 d . . .
C296 C -0.4640(3) 0.9603(3) -0.0482(2) 0.0908(18) Uani 1 1 d . . .
H29G H -0.5115 0.9856 -0.0472 0.109 Uiso 1 1 calc R . .
H29H H -0.4692 0.9350 -0.0283 0.109 Uiso 1 1 calc R . .
C297 C -0.4688(3) 0.9242(2) -0.09750(19) 0.0793(16) Uani 1 1 d . . .
H29I H -0.5264 0.9057 -0.1097 0.095 Uiso 1 1 calc R . .
H29J H -0.4596 0.9498 -0.1166 0.095 Uiso 1 1 calc R . .
C298 C -0.4061(3) 0.8784(2) -0.10290(19) 0.0803(16) Uani 1 1 d . . .
H29K H -0.4148 0.8524 -0.0840 0.096 Uiso 1 1 calc R . .
H29L H -0.3481 0.8965 -0.0915 0.096 Uiso 1 1 calc R . .
C299 C -0.4162(4) 0.8439(3) -0.1534(2) 0.0973(19) Uani 1 1 d . . .
H29M H -0.4765 0.8310 -0.1650 0.117 Uiso 1 1 calc R . .
H29N H -0.4029 0.8706 -0.1709 0.117 Uiso 1 1 calc R . .
C300 C -0.3652(5) 0.7918(3) -0.1662(3) 0.135(3) Uani 1 1 d . . .
H30C H -0.3767 0.7655 -0.1481 0.162 Uiso 1 1 calc R . .
H30D H -0.3871 0.7718 -0.1992 0.162 Uiso 1 1 calc R . .
C301 C -0.2780(4) 0.8003(3) -0.1599(3) 0.127(3) Uani 1 1 d . . .
H30E H -0.2539 0.8171 -0.1266 0.153 Uiso 1 1 calc R . .
H30F H -0.2648 0.8279 -0.1767 0.153 Uiso 1 1 calc R . .
C302 C -0.2368(5) 0.7434(3) -0.1777(3) 0.138(3) Uani 1 1 d . . .
H30G H -0.2617 0.7129 -0.1674 0.165 Uiso 1 1 calc R . .
H30H H -0.2490 0.7319 -0.2119 0.165 Uiso 1 1 calc R . .
C303 C -0.1441(5) 0.7494(3) -0.1603(2) 0.103(2) Uani 1 1 d . . .
H30I H -0.1317 0.7678 -0.1265 0.124 Uiso 1 1 calc R . .
H30J H -0.1179 0.7744 -0.1753 0.124 Uiso 1 1 calc R . .
C304 C -0.1068(5) 0.6918(3) -0.1700(2) 0.101(2) Uani 1 1 d . . .
H30K H -0.1395 0.6652 -0.1593 0.121 Uiso 1 1 calc R . .
H30L H -0.1119 0.6762 -0.2038 0.121 Uiso 1 1 calc R . .
C305 C -0.0167(4) 0.6949(3) -0.1469(2) 0.102(2) Uani 1 1 d . . .
H30M H 0.0084 0.6582 -0.1587 0.122 Uiso 1 1 calc R . .
H30N H 0.0153 0.7258 -0.1534 0.122 Uiso 1 1 calc R . .
O306 O -0.0127(2) 0.70630(14) -0.09802(12) 0.0799(10) Uani 1 1 d . . .
C307 C 0.0662(3) 0.71053(18) -0.07038(18) 0.0688(13) Uani 1 1 d . . .
C308 C 0.1422(4) 0.70964(18) -0.0856(2) 0.0740(15) Uani 1 1 d . . .
H30A H 0.1419 0.7033 -0.1176 0.089 Uiso 1 1 calc R . .
C309 C 0.2165(4) 0.71783(18) -0.0547(2) 0.0727(14) Uani 1 1 d . . .
H30B H 0.2677 0.7183 -0.0654 0.087 Uiso 1 1 calc R . .
C310 C 0.2198(3) 0.72557(16) -0.00786(18) 0.0653(13) Uani 1 1 d . . .
C311 C 0.1434(3) 0.72348(17) 0.00700(19) 0.0663(12) Uani 1 1 d . . .
H31A H 0.1440 0.7270 0.0387 0.080 Uiso 1 1 calc R . .
C312 C 0.0682(3) 0.71643(17) -0.02364(17) 0.0660(13) Uani 1 1 d . . .
H31B H 0.0169 0.7155 -0.0131 0.079 Uiso 1 1 calc R . .
C401 C -0.2245(5) 0.6961(4) -0.0574(3) 0.175(5) Uani 1 1 d . . .
H40A H -0.2461 0.6628 -0.0496 0.263 Uiso 1 1 calc R . .
H40B H -0.1676 0.6897 -0.0635 0.263 Uiso 1 1 calc R . .
H40C H -0.2618 0.7013 -0.0851 0.263 Uiso 1 1 calc R . .
C402 C -0.2217(4) 0.7462(3) -0.01960(19) 0.092(2) Uani 1 1 d . . .
O402 O -0.2561(3) 0.7476(3) 0.01217(15) 0.131(2) Uani 1 1 d . . .
C403 C -0.1792(6) 0.7992(4) -0.0228(3) 0.148(3) Uani 1 1 d . . .
H40D H -0.2161 0.8154 -0.0448 0.222 Uiso 1 1 calc R . .
H40E H -0.1263 0.7899 -0.0334 0.222 Uiso 1 1 calc R . .
H40F H -0.1671 0.8272 0.0077 0.222 Uiso 1 1 calc R . .
C404 C 0.7314(3) 0.7959(3) 0.5683(2) 0.0904(18) Uani 1 1 d . . .
C405 C 0.7400(6) 0.7950(5) 0.5211(4) 0.073(3) Uani 0.50 1 d P . .
O405 O 0.7050(17) 0.7511(16) 0.4940(9) 0.199(13) Uani 0.50 1 d P . .
C406 C 0.7857(7) 0.8480(5) 0.5180(4) 0.091(3) Uani 0.50 1 d P . .
C407 C 0.7149(6) 0.7513(7) 0.5298(4) 0.085(4) Uani 0.50 1 d P . .
O407 O 0.7280(10) 0.7494(8) 0.4874(5) 0.084(3) Uani 0.50 1 d P . .
C408 C 0.6872(9) 0.6971(6) 0.5406(5) 0.111(4) Uani 0.50 1 d P . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N5 1.942(3) . ?
Pd1 N2 2.031(3) . ?
Pd1 N11 2.033(3) . ?
Pd1 N41 2.077(4) . ?
C1 N2 1.470(4) . ?
C1 C34 1.514(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
N2 C3 1.342(4) . ?
C3 O3 1.243(4) . ?
C3 C4 1.508(4) . ?
C4 N5 1.340(4) . ?
C4 C9 1.385(5) . ?
N5 C6 1.339(4) . ?
C6 C7 1.385(5) . ?
C6 C10 1.515(5) . ?
C7 C8 1.388(5) . ?
C7 H7A 0.9500 . ?
C8 C9 1.393(5) . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
C10 O10 1.234(4) . ?
C10 N11 1.349(4) . ?
N11 C12 1.461(4) . ?
C12 C13 1.515(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.368(6) . ?
C13 C18 1.385(5) . ?
C14 C15 1.397(7) . ?
C14 H14A 0.9500 . ?
C15 C16 1.361(8) . ?
C15 H15A 0.9500 . ?
C16 C17 1.378(7) . ?
C16 O19 1.381(6) . ?
C17 C18 1.389(6) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
O19 C20 1.232(9) . ?
C20 C21 1.340(8) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.439(10) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.461(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.511(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.519(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.532(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.518(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.539(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.515(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 O30 1.441(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
O30 C31 1.376(4) . ?
C31 C32 1.381(5) . ?
C31 C36 1.394(5) . ?
C32 C33 1.382(5) . ?
C32 H32A 0.9500 . ?
C33 C34 1.391(4) . ?
C33 H33A 0.9500 . ?
C34 C35 1.394(5) . ?
C35 C36 1.392(5) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C37 O38 1.450(4) . ?
C37 C70 1.502(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
O38 C39 1.413(4) . ?
C39 C40 1.511(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 N41 1.357(4) . ?
C40 C45 1.387(5) . ?
N41 C42 1.354(4) . ?
C42 C43 1.393(5) . ?
C42 C46 1.498(5) . ?
C43 C44 1.377(6) . ?
C43 H43A 0.9500 . ?
C44 C45 1.376(5) . ?
C44 H44A 0.9500 . ?
C45 H45A 0.9500 . ?
C46 O47 1.422(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
O47 C48 1.423(4) . ?
C48 C49 1.507(5) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.385(5) . ?
C49 C54 1.386(5) . ?
C50 C51 1.381(5) . ?
C50 H50A 0.9500 . ?
C51 C52 1.388(5) . ?
C51 H51A 0.9500 . ?
C52 O55 1.371(4) . ?
C52 C53 1.387(5) . ?
C53 C54 1.385(5) . ?
C53 H53A 0.9500 . ?
C54 H54A 0.9500 . ?
O55 C56 1.447(4) . ?
C56 C57 1.506(6) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.527(5) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.521(5) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.515(5) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.526(6) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.526(5) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.525(5) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.515(6) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.510(5) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 O66 1.435(5) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
O66 C67 1.371(4) . ?
C67 C72 1.379(6) . ?
C67 C68 1.381(5) . ?
C68 C69 1.389(5) . ?
C68 H68A 0.9500 . ?
C69 C70 1.372(5) . ?
C69 H69A 0.9500 . ?
C70 C71 1.395(5) . ?
C71 C72 1.374(5) . ?
C71 H71A 0.9500 . ?
C72 H72A 0.9500 . ?
Pd2 N85 1.936(3) . ?
Pd2 N91 2.032(3) . ?
Pd2 N82 2.035(3) . ?
Pd2 N121 2.074(3) . ?
C81 N82 1.469(4) . ?
C81 C114 1.515(6) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
N82 C83 1.350(4) . ?
C83 O83 1.236(4) . ?
C83 C84 1.509(5) . ?
C84 N85 1.344(4) . ?
C84 C89 1.384(5) . ?
N85 C86 1.338(4) . ?
C86 C87 1.379(4) . ?
C86 C90 1.514(4) . ?
C87 C88 1.394(5) . ?
C87 H87A 0.9500 . ?
C88 C89 1.388(5) . ?
C88 H88A 0.9500 . ?
C89 H89A 0.9500 . ?
C90 O90 1.236(4) . ?
C90 N91 1.344(4) . ?
N91 C92 1.461(4) . ?
C92 C93 1.506(5) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C94 1.387(5) . ?
C93 C98 1.389(4) . ?
C94 C95 1.387(5) . ?
C94 H94A 0.9500 . ?
C95 C96 1.384(5) . ?
C95 H95A 0.9500 . ?
C96 O99 1.383(5) . ?
C96 C97 1.384(5) . ?
C97 C98 1.389(5) . ?
C97 H97A 0.9500 . ?
C98 H98A 0.9500 . ?
O99 C100 1.428(5) . ?
C100 C101 1.501(6) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C101 C102 1.501(6) . ?
C101 H10C 0.9900 . ?
C101 H10D 0.9900 . ?
C102 C103 1.492(6) . ?
C102 H10E 0.9900 . ?
C102 H10F 0.9900 . ?
C103 C104 1.553(6) . ?
C103 H10G 0.9900 . ?
C103 H10H 0.9900 . ?
C104 C105 1.529(6) . ?
C104 H10I 0.9900 . ?
C104 H10J 0.9900 . ?
C105 C106 1.479(6) . ?
C105 H10K 0.9900 . ?
C105 H10L 0.9900 . ?
C106 C107 1.539(6) . ?
C106 H10M 0.9900 . ?
C106 H10N 0.9900 . ?
C107 C108 1.508(6) . ?
C107 H10O 0.9900 . ?
C107 H10P 0.9900 . ?
C108 C109 1.499(6) . ?
C108 H10Q 0.9900 . ?
C108 H10R 0.9900 . ?
C109 O110 1.436(5) . ?
C109 H10S 0.9900 . ?
C109 H10T 0.9900 . ?
O110 C111 1.386(5) . ?
C111 C112 1.367(6) . ?
C111 C116 1.393(5) . ?
C112 C113 1.388(6) . ?
C112 H11A 0.9500 . ?
C113 C114 1.386(5) . ?
C113 H11B 0.9500 . ?
C114 C115 1.396(5) . ?
C115 C116 1.386(6) . ?
C115 H11C 0.9500 . ?
C116 H11D 0.9500 . ?
C117 O118 1.446(4) . ?
C117 C150 1.500(5) . ?
C117 H11E 0.9900 . ?
C117 H11F 0.9900 . ?
O118 C119 1.403(4) . ?
C119 C120 1.511(5) . ?
C119 H11G 0.9900 . ?
C119 H11H 0.9900 . ?
C120 N121 1.361(4) . ?
C120 C125 1.378(4) . ?
N121 C122 1.354(4) . ?
C122 C123 1.379(4) . ?
C122 C126 1.503(5) . ?
C123 C124 1.378(5) . ?
C123 H12C 0.9500 . ?
C124 C125 1.384(5) . ?
C124 H12D 0.9500 . ?
C125 H12E 0.9500 . ?
C126 O127 1.420(4) . ?
C126 H12F 0.9900 . ?
C126 H12G 0.9900 . ?
O127 C128 1.430(4) . ?
C128 C129 1.503(5) . ?
C128 H12H 0.9900 . ?
C128 H12I 0.9900 . ?
C129 C134 1.379(4) . ?
C129 C130 1.393(5) . ?
C130 C131 1.384(5) . ?
C130 H13A 0.9500 . ?
C131 C132 1.395(5) . ?
C131 H13B 0.9500 . ?
C132 O135 1.367(4) . ?
C132 C133 1.387(5) . ?
C133 C134 1.392(5) . ?
C133 H13C 0.9500 . ?
C134 H13D 0.9500 . ?
O135 C136 1.439(4) . ?
C136 C137 1.513(6) . ?
C136 H13E 0.9900 . ?
C136 H13F 0.9900 . ?
C137 C138 1.518(6) . ?
C137 H13G 0.9900 . ?
C137 H13H 0.9900 . ?
C138 C139 1.507(6) . ?
C138 H13I 0.9900 . ?
C138 H13J 0.9900 . ?
C139 C140 1.496(8) . ?
C139 H13K 0.9900 . ?
C139 H13L 0.9900 . ?
C140 C141 1.456(7) . ?
C140 H14D 0.9900 . ?
C140 H14E 0.9900 . ?
C141 C142 1.497(8) . ?
C141 H14F 0.9900 . ?
C141 H14G 0.9900 . ?
C142 C143 1.438(7) . ?
C142 H14H 0.9900 . ?
C142 H14I 0.9900 . ?
C143 C144 1.511(8) . ?
C143 H14J 0.9900 . ?
C143 H14K 0.9900 . ?
C144 C145 1.453(7) . ?
C144 H14L 0.9900 . ?
C144 H14M 0.9900 . ?
C145 O146 1.453(6) . ?
C145 H14N 0.9900 . ?
C145 H14O 0.9900 . ?
O146 C147 1.363(5) . ?
C147 C152 1.375(6) . ?
C147 C148 1.401(6) . ?
C148 C149 1.374(6) . ?
C148 H14B 0.9500 . ?
C149 C150 1.390(5) . ?
C149 H14C 0.9500 . ?
C150 C151 1.386(5) . ?
C151 C152 1.377(5) . ?
C151 H15B 0.9500 . ?
C152 H15C 0.9500 . ?
Pd3 N165 1.939(3) . ?
Pd3 N162 2.027(3) . ?
Pd3 N171 2.032(3) . ?
Pd3 N201 2.073(3) . ?
C161 N162 1.462(4) . ?
C161 C194 1.507(5) . ?
C161 H16D 0.9900 . ?
C161 H16E 0.9900 . ?
N162 C163 1.352(4) . ?
C163 O163 1.243(4) . ?
C163 C164 1.506(5) . ?
C164 N165 1.342(4) . ?
C164 C169 1.384(5) . ?
N165 C166 1.339(4) . ?
C166 C167 1.381(5) . ?
C166 C170 1.508(5) . ?
C167 C168 1.399(5) . ?
C167 H16A 0.9500 . ?
C168 C169 1.389(5) . ?
C168 H16B 0.9500 . ?
C169 H16C 0.9500 . ?
C170 O170 1.240(4) . ?
C170 N171 1.350(4) . ?
N171 C172 1.450(4) . ?
C172 C173 1.517(5) . ?
C172 H17F 0.9900 . ?
C172 H17G 0.9900 . ?
C173 C174 1.391(5) . ?
C173 C178 1.399(5) . ?
C174 C175 1.390(5) . ?
C174 H17B 0.9500 . ?
C175 C176 1.385(5) . ?
C175 H17C 0.9500 . ?
C176 O179 1.372(5) . ?
C176 C177 1.389(5) . ?
C177 C178 1.380(6) . ?
C177 H17D 0.9500 . ?
C178 H17E 0.9500 . ?
O179 C180 1.434(4) . ?
C180 C181 1.513(5) . ?
C180 H18B 0.9900 . ?
C180 H18C 0.9900 . ?
C181 C182 1.531(5) . ?
C181 H18D 0.9900 . ?
C181 H18E 0.9900 . ?
C182 C183 1.533(5) . ?
C182 H18F 0.9900 . ?
C182 H18G 0.9900 . ?
C183 C184 1.528(5) . ?
C183 H18H 0.9900 . ?
C183 H18I 0.9900 . ?
C184 C185 1.527(4) . ?
C184 H18J 0.9900 . ?
C184 H18K 0.9900 . ?
C185 C186 1.528(5) . ?
C185 H18L 0.9900 . ?
C185 H18M 0.9900 . ?
C186 C187 1.523(4) . ?
C186 H18N 0.9900 . ?
C186 H18O 0.9900 . ?
C187 C188 1.532(5) . ?
C187 H18P 0.9900 . ?
C187 H18Q 0.9900 . ?
C188 C189 1.518(5) . ?
C188 H18R 0.9900 . ?
C188 H18S 0.9900 . ?
C189 O190 1.435(4) . ?
C189 H18T 0.9900 . ?
C189 H18U 0.9900 . ?
O190 C191 1.373(4) . ?
C191 C192 1.385(5) . ?
C191 C196 1.389(5) . ?
C192 C193 1.380(5) . ?
C192 H19A 0.9500 . ?
C193 C194 1.393(5) . ?
C193 H19B 0.9500 . ?
C194 C195 1.392(5) . ?
C195 C196 1.395(5) . ?
C195 H19C 0.9500 . ?
C196 H19D 0.9500 . ?
C197 O198 1.448(4) . ?
C197 C230 1.493(5) . ?
C197 H19E 0.9900 . ?
C197 H19F 0.9900 . ?
O198 C199 1.412(4) . ?
C199 C200 1.515(5) . ?
C199 H19G 0.9900 . ?
C199 H19H 0.9900 . ?
C200 N201 1.360(4) . ?
C200 C205 1.379(4) . ?
N201 C202 1.354(4) . ?
C202 C203 1.390(4) . ?
C202 C206 1.499(5) . ?
C203 C204 1.381(5) . ?
C203 H20C 0.9500 . ?
C204 C205 1.382(5) . ?
C204 H20D 0.9500 . ?
C205 H20E 0.9500 . ?
C206 O207 1.420(4) . ?
C206 H20F 0.9900 . ?
C206 H20G 0.9900 . ?
O207 C208 1.417(4) . ?
C208 C209 1.502(5) . ?
C208 H20H 0.9900 . ?
C208 H20I 0.9900 . ?
C209 C214 1.376(5) . ?
C209 C210 1.395(5) . ?
C210 C211 1.376(5) . ?
C210 H21C 0.9500 . ?
C211 C212 1.382(5) . ?
C211 H21D 0.9500 . ?
C212 O215 1.373(4) . ?
C212 C213 1.385(5) . ?
C213 C214 1.389(5) . ?
C213 H21E 0.9500 . ?
C214 H21F 0.9500 . ?
O215 C216 1.440(4) . ?
C216 C217 1.510(6) . ?
C216 H21G 0.9900 . ?
C216 H21H 0.9900 . ?
C217 C218 1.513(6) . ?
C217 H21I 0.9900 . ?
C217 H21J 0.9900 . ?
C218 C219 1.491(7) . ?
C218 H21K 0.9900 . ?
C218 H21L 0.9900 . ?
C219 C220 1.617(8) . ?
C219 H21M 0.9900 . ?
C219 H21N 0.9900 . ?
C220 C221 1.413(8) . ?
C220 H22E 0.9900 . ?
C220 H22F 0.9900 . ?
C221 C222 1.584(8) . ?
C221 H22G 0.9900 . ?
C221 H22H 0.9900 . ?
C222 C223 1.535(7) . ?
C222 H22I 0.9900 . ?
C222 H22J 0.9900 . ?
C223 C224 1.522(6) . ?
C223 H22K 0.9900 . ?
C223 H22L 0.9900 . ?
C224 C225 1.503(5) . ?
C224 H22M 0.9900 . ?
C224 H22N 0.9900 . ?
C225 O226 1.437(4) . ?
C225 H22O 0.9900 . ?
C225 H22P 0.9900 . ?
O226 C227 1.363(5) . ?
C227 C228 1.384(5) . ?
C227 C232 1.396(5) . ?
C228 C229 1.390(5) . ?
C228 H22C 0.9500 . ?
C229 C230 1.388(5) . ?
C229 H22D 0.9500 . ?
C230 C231 1.397(5) . ?
C231 C232 1.375(5) . ?
C231 H23C 0.9500 . ?
C232 H23D 0.9500 . ?
Pd4 N245 1.939(4) . ?
Pd4 N251 2.031(3) . ?
Pd4 N242 2.043(3) . ?
Pd4 N281 2.078(4) . ?
C241 N242 1.465(4) . ?
C241 C274 1.515(5) . ?
C241 H24F 0.9900 . ?
C241 H24G 0.9900 . ?
N242 C243 1.339(4) . ?
C243 O243 1.246(4) . ?
C243 C244 1.508(5) . ?
C244 N245 1.344(4) . ?
C244 C249 1.383(5) . ?
N245 C246 1.338(4) . ?
C246 C247 1.383(5) . ?
C246 C250 1.519(5) . ?
C247 C248 1.395(5) . ?
C247 H24C 0.9500 . ?
C248 C249 1.389(5) . ?
C248 H24D 0.9500 . ?
C249 H24E 0.9500 . ?
C250 O250 1.234(4) . ?
C250 N251 1.341(5) . ?
N251 C252 1.463(4) . ?
C252 C253 1.517(5) . ?
C252 H25G 0.9900 . ?
C252 H25H 0.9900 . ?
C253 C254 1.375(5) . ?
C253 C258 1.389(5) . ?
C254 C255 1.395(5) . ?
C254 H25C 0.9500 . ?
C255 C256 1.380(5) . ?
C255 H25D 0.9500 . ?
C256 O259 1.370(4) . ?
C256 C257 1.394(6) . ?
C257 C258 1.379(5) . ?
C257 H25E 0.9500 . ?
C258 H25F 0.9500 . ?
O259 C260 1.433(5) . ?
C260 C261 1.517(6) . ?
C260 H26C 0.9900 . ?
C260 H26D 0.9900 . ?
C261 C262 1.518(7) . ?
C261 H26E 0.9900 . ?
C261 H26F 0.9900 . ?
C262 C263 1.527(6) . ?
C262 H26G 0.9900 . ?
C262 H26H 0.9900 . ?
C263 C264 1.529(5) . ?
C263 H26I 0.9900 . ?
C263 H26J 0.9900 . ?
C264 C265 1.523(5) . ?
C264 H26K 0.9900 . ?
C264 H26L 0.9900 . ?
C265 C266 1.526(5) . ?
C265 H26M 0.9900 . ?
C265 H26N 0.9900 . ?
C266 C267 1.522(5) . ?
C266 H26O 0.9900 . ?
C266 H26P 0.9900 . ?
C267 C268 1.530(5) . ?
C267 H26Q 0.9900 . ?
C267 H26R 0.9900 . ?
C268 C269 1.516(5) . ?
C268 H26S 0.9900 . ?
C268 H26T 0.9900 . ?
C269 O270 1.436(5) . ?
C269 H26U 0.9900 . ?
C269 H26V 0.9900 . ?
O270 C271 1.381(4) . ?
C271 C272 1.380(5) . ?
C271 C276 1.395(5) . ?
C272 C273 1.376(5) . ?
C272 H27C 0.9500 . ?
C273 C274 1.390(5) . ?
C273 H27D 0.9500 . ?
C274 C275 1.390(5) . ?
C275 C276 1.399(5) . ?
C275 H27E 0.9500 . ?
C276 H27F 0.9500 . ?
C277 C310 1.491(7) . ?
C277 O278 1.498(6) . ?
C277 H27G 0.9900 . ?
C277 H27H 0.9900 . ?
O278 C279 1.387(5) . ?
C279 C280 1.512(5) . ?
C279 H27I 0.9900 . ?
C279 H27J 0.9900 . ?
C280 N281 1.380(4) . ?
C280 C285 1.385(5) . ?
N281 C282 1.344(4) . ?
C282 C283 1.392(5) . ?
C282 C286 1.500(5) . ?
C283 C284 1.382(5) . ?
C283 H28C 0.9500 . ?
C284 C285 1.365(5) . ?
C284 H28D 0.9500 . ?
C285 H28E 0.9500 . ?
C286 O287 1.412(4) . ?
C286 H28F 0.9900 . ?
C286 H28G 0.9900 . ?
O287 C288 1.418(4) . ?
C288 C289 1.504(5) . ?
C288 H28H 0.9900 . ?
C288 H28I 0.9900 . ?
C289 C294 1.359(6) . ?
C289 C290 1.365(5) . ?
C290 C291 1.382(6) . ?
C290 H29C 0.9500 . ?
C291 C292 1.365(6) . ?
C291 H29D 0.9500 . ?
C292 C293 1.356(6) . ?
C292 O295 1.373(5) . ?
C293 C294 1.400(6) . ?
C293 H29E 0.9500 . ?
C294 H29F 0.9500 . ?
O295 C296 1.437(6) . ?
C296 C297 1.517(8) . ?
C296 H29G 0.9900 . ?
C296 H29H 0.9900 . ?
C297 C298 1.513(7) . ?
C297 H29I 0.9900 . ?
C297 H29J 0.9900 . ?
C298 C299 1.527(9) . ?
C298 H29K 0.9900 . ?
C298 H29L 0.9900 . ?
C299 C300 1.524(10) . ?
C299 H29M 0.9900 . ?
C299 H29N 0.9900 . ?
C300 C301 1.393(9) . ?
C300 H30C 0.9900 . ?
C300 H30D 0.9900 . ?
C301 C302 1.553(10) . ?
C301 H30E 0.9900 . ?
C301 H30F 0.9900 . ?
C302 C303 1.485(10) . ?
C302 H30G 0.9900 . ?
C302 H30H 0.9900 . ?
C303 C304 1.510(8) . ?
C303 H30I 0.9900 . ?
C303 H30J 0.9900 . ?
C304 C305 1.487(9) . ?
C304 H30K 0.9900 . ?
C304 H30L 0.9900 . ?
C305 O306 1.438(7) . ?
C305 H30M 0.9900 . ?
C305 H30N 0.9900 . ?
O306 C307 1.375(6) . ?
C307 C308 1.396(7) . ?
C307 C312 1.396(7) . ?
C308 C309 1.357(7) . ?
C308 H30A 0.9500 . ?
C309 C310 1.388(7) . ?
C309 H30B 0.9500 . ?
C310 C311 1.403(6) . ?
C311 C312 1.366(7) . ?
C311 H31A 0.9500 . ?
C312 H31B 0.9500 . ?
C401 C402 1.434(9) . ?
C401 H40A 0.9800 . ?
C401 H40B 0.9800 . ?
C401 H40C 0.9800 . ?
C402 O402 1.205(8) . ?
C402 C403 1.488(10) . ?
C403 H40D 0.9800 . ?
C403 H40E 0.9800 . ?
C403 H40F 0.9800 . ?
C404 C407 1.351(14) . ?
C404 C405 1.474(14) . ?
C405 O407 1.28(2) . ?
C405 C407 1.244(18) . ?
C405 O405 1.22(3) . ?
C405 C406 1.513(17) . ?
O405 O407 0.45(4) . ?
O405 C407 1.08(3) . ?
C407 O407 1.35(2) . ?
C407 C408 1.52(2) . ?
