#------------------------------------------------------------------------------
#$Date: 2016-03-21 15:41:19 +0100 (lun 21 de mar de 2016) $
#$Revision: 178748 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/02/4100252.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_4100252
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C62 H74 N4 O8 Pd'
_chemical_formula_sum            'C62 H74 N4 O8 Pd'
_chemical_formula_weight         1109.65
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 97.838(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3837(6)
_cell_length_b                   36.2251(19)
_cell_length_c                   13.6178(8)
_cell_measurement_temperature    93(2)
_cell_volume                     5563.2(5)
_diffrn_ambient_temperature      93(2)
_exptl_crystal_density_diffrn    1.325
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      'P 21'
_cod_database_code               4100252
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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 0.43593(5) 0.063668(13) 0.72322(4) 0.01845(14) Uani 1 1 d . . .
C1 C 0.3760(8) 0.0060(2) 0.8820(6) 0.0289(18) Uani 1 1 d . . .
H1A H 0.2933 0.0123 0.8548 0.035 Uiso 1 1 calc R . .
H1B H 0.3814 0.0055 0.9551 0.035 Uiso 1 1 calc R . .
N2 N 0.4550(6) 0.03504(16) 0.8535(4) 0.0214(13) Uani 1 1 d . . .
C3 C 0.5440(8) 0.0460(2) 0.9223(5) 0.0262(17) Uani 1 1 d . . .
O3 O 0.5745(6) 0.03278(17) 1.0064(4) 0.0369(14) Uani 1 1 d . . .
C4 C 0.6095(7) 0.0790(2) 0.8873(6) 0.0234(16) Uani 1 1 d . . .
N5 N 0.5686(6) 0.08985(16) 0.7953(4) 0.0182(13) Uani 1 1 d . . .
C6 C 0.6133(8) 0.1187(2) 0.7496(5) 0.0233(16) Uani 1 1 d . . .
C7 C 0.7069(7) 0.1389(2) 0.8013(6) 0.0268(17) Uani 1 1 d . . .
H7A H 0.7399 0.1595 0.7716 0.032 Uiso 1 1 calc R . .
C8 C 0.7503(8) 0.1280(2) 0.8971(6) 0.0321(19) Uani 1 1 d . . .
H8A H 0.8147 0.1411 0.9329 0.039 Uiso 1 1 calc R . .
C9 C 0.7013(8) 0.0981(2) 0.9421(6) 0.0298(19) Uani 1 1 d . . .
H9A H 0.7300 0.0912 1.0083 0.036 Uiso 1 1 calc R . .
C10 C 0.5496(7) 0.12692(19) 0.6486(5) 0.0220(16) Uani 1 1 d . . .
O10 O 0.5820(5) 0.15350(15) 0.6008(4) 0.0302(13) Uani 1 1 d . . .
N11 N 0.4562(6) 0.10394(17) 0.6226(4) 0.0244(14) Uani 1 1 d . . .
C12 C 0.3753(7) 0.1131(2) 0.5320(5) 0.0243(16) Uani 1 1 d . . .
H12A H 0.4004 0.1368 0.5053 0.029 Uiso 1 1 calc R . .
H12B H 0.2943 0.1165 0.5492 0.029 Uiso 1 1 calc R . .
C13 C 0.3725(7) 0.0838(2) 0.4525(5) 0.0219(16) Uani 1 1 d . . .
C14 C 0.4774(7) 0.0717(2) 0.4202(5) 0.0262(18) Uani 1 1 d . . .
H14A H 0.5511 0.0819 0.4486 0.031 Uiso 1 1 calc R . .
C15 C 0.4753(8) 0.0447(2) 0.3465(6) 0.0281(17) Uani 1 1 d . . .
H15A H 0.5471 0.0370 0.3246 0.034 Uiso 1 1 calc R . .
C16 C 0.3678(8) 0.0293(2) 0.3053(5) 0.0305(19) Uani 1 1 d . . .
C17 C 0.2638(8) 0.0414(2) 0.3356(6) 0.032(2) Uani 1 1 d . . .
H17A H 0.1902 0.0314 0.3061 0.038 Uiso 1 1 calc R . .
C18 C 0.2656(7) 0.0679(2) 0.4083(5) 0.0266(17) Uani 1 1 d . . .
H18A H 0.1931 0.0757 0.4290 0.032 Uiso 1 1 calc R . .
O19 O 0.3580(6) 0.00235(16) 0.2323(4) 0.0366(14) Uani 1 1 d . . .
C20 C 0.4654(9) -0.0111(3) 0.2001(7) 0.042(2) Uani 1 1 d . . .
H20A H 0.5218 -0.0194 0.2576 0.050 Uiso 1 1 calc R . .
H20B H 0.5036 0.0086 0.1652 0.050 Uiso 1 1 calc R . .
C21 C 0.4305(11) -0.0431(2) 0.1307(7) 0.048(3) Uani 1 1 d . . .
H21A H 0.5028 -0.0530 0.1072 0.057 Uiso 1 1 calc R . .
H21B H 0.3778 -0.0338 0.0721 0.057 Uiso 1 1 calc R . .
C22 C 0.3677(8) -0.0744(2) 0.1773(6) 0.0334(19) Uani 1 1 d . . .
H22A H 0.2931 -0.0647 0.1972 0.040 Uiso 1 1 calc R . .
H22B H 0.3461 -0.0937 0.1263 0.040 Uiso 1 1 calc R . .
C23 C 0.4392(9) -0.0922(2) 0.2666(6) 0.036(2) Uani 1 1 d . . .
H23A H 0.4555 -0.0736 0.3201 0.043 Uiso 1 1 calc R . .
H23B H 0.5162 -0.1006 0.2486 0.043 Uiso 1 1 calc R . .
C24 C 0.3750(8) -0.1249(2) 0.3047(6) 0.0347(19) Uani 1 1 d . . .
H24A H 0.3533 -0.1425 0.2496 0.042 Uiso 1 1 calc R . .
H24B H 0.3007 -0.1161 0.3270 0.042 Uiso 1 1 calc R . .
C25 C 0.4488(8) -0.1453(2) 0.3907(6) 0.0333(19) Uani 1 1 d . . .
H25A H 0.4780 -0.1273 0.4431 0.040 Uiso 1 1 calc R . .
H25B H 0.5186 -0.1567 0.3666 0.040 Uiso 1 1 calc R . .
C26 C 0.3765(9) -0.1754(2) 0.4349(7) 0.039(2) Uani 1 1 d . . .
H26A H 0.3426 -0.1923 0.3811 0.046 Uiso 1 1 calc R . .
H26B H 0.3096 -0.1637 0.4625 0.046 Uiso 1 1 calc R . .
C27 C 0.4499(9) -0.1982(2) 0.5169(6) 0.038(2) Uani 1 1 d . . .
H27A H 0.3963 -0.2158 0.5446 0.045 Uiso 1 1 calc R . .
H27B H 0.5090 -0.2129 0.4868 0.045 Uiso 1 1 calc R . .
C28 C 0.5151(8) -0.1752(2) 0.6023(6) 0.0336(19) Uani 1 1 d . . .
H28A H 0.5513 -0.1920 0.6552 0.040 Uiso 1 1 calc R . .
H28B H 0.5800 -0.1613 0.5776 0.040 Uiso 1 1 calc R . .
C29 C 0.4332(8) -0.1482(2) 0.6459(6) 0.0329(19) Uani 1 1 d . . .
H29A H 0.4081 -0.1283 0.5977 0.039 Uiso 1 1 calc R . .
H29B H 0.3616 -0.1611 0.6618 0.039 Uiso 1 1 calc R . .
O30 O 0.4981(6) -0.13310(16) 0.7337(4) 0.0369(15) Uani 1 1 d . . .
C31 C 0.4634(8) -0.1000(2) 0.7682(6) 0.0295(19) Uani 1 1 d . . .
C32 C 0.5467(8) -0.0806(2) 0.8315(6) 0.0295(18) Uani 1 1 d . . .
H32A H 0.6240 -0.0906 0.8487 0.035 Uiso 1 1 calc R . .
C33 C 0.5188(7) -0.0470(2) 0.8697(6) 0.0262(17) Uani 1 1 d . . .
H33A H 0.5774 -0.0340 0.9128 0.031 Uiso 1 1 calc R . .
C34 C 0.4048(7) -0.0316(2) 0.8460(6) 0.0243(17) Uani 1 1 d . . .
C35 C 0.3236(8) -0.0517(2) 0.7831(6) 0.0278(18) Uani 1 1 d . . .
H35A H 0.2466 -0.0417 0.7652 0.033 Uiso 1 1 calc R . .
C36 C 0.3483(8) -0.0856(2) 0.7448(6) 0.0303(19) Uani 1 1 d . . .
H36A H 0.2890 -0.0990 0.7035 0.036 Uiso 1 1 calc R . .
C37 C 0.0099(8) 0.1171(2) 0.7257(6) 0.034(2) Uani 1 1 d . . .
H37A H 0.0540 0.1252 0.7898 0.040 Uiso 1 1 calc R . .
H37B H -0.0759 0.1189 0.7309 0.040 Uiso 1 1 calc R . .
O38 O 0.0389(5) 0.07927(16) 0.7082(4) 0.0294(13) Uani 1 1 d . . .
C39 C 0.1622(8) 0.0737(2) 0.7097(6) 0.0288(19) Uani 1 1 d . . .
H39A H 0.1998 0.0702 0.7790 0.035 Uiso 1 1 calc R . .
H39B H 0.1975 0.0960 0.6831 0.035 Uiso 1 1 calc R . .
C40 C 0.1867(7) 0.0408(2) 0.6494(5) 0.0202(16) Uani 1 1 d . . .
N41 N 0.3002(5) 0.03272(16) 0.6454(4) 0.0178(13) Uani 1 1 d . . .
C42 C 0.3288(7) 0.00310(19) 0.5922(5) 0.0197(15) Uani 1 1 d . . .
C43 C 0.2410(7) -0.0183(2) 0.5375(5) 0.0221(16) Uani 1 1 d . . .
H43A H 0.2618 -0.0387 0.4994 0.026 Uiso 1 1 calc R . .
C44 C 0.1239(8) -0.0093(2) 0.5398(6) 0.0284(18) Uani 1 1 d . . .
H44A H 0.0632 -0.0234 0.5021 0.034 Uiso 1 1 calc R . .
C45 C 0.0936(7) 0.0204(2) 0.5974(6) 0.0264(18) Uani 1 1 d . . .
H45A H 0.0131 0.0265 0.6010 0.032 Uiso 1 1 calc R . .
C46 C 0.4596(8) -0.0043(2) 0.5963(5) 0.0235(17) Uani 1 1 d . . .
H46A H 0.4989 0.0171 0.5697 0.028 Uiso 1 1 calc R . .
H46B H 0.4956 -0.0082 0.6659 0.028 Uiso 1 1 calc R . .
O47 O 0.4764(5) -0.03631(14) 0.5392(4) 0.0260(12) Uani 1 1 d . . .
C48 C 0.5999(7) -0.0473(2) 0.5575(6) 0.0248(16) Uani 1 1 d . . .
H48A H 0.6090 -0.0715 0.5257 0.030 Uiso 1 1 calc R . .
H48B H 0.6234 -0.0504 0.6297 0.030 Uiso 1 1 calc R . .
C49 C 0.6826(7) -0.0196(2) 0.5184(6) 0.0240(17) Uani 1 1 d . . .
C50 C 0.7186(7) -0.0251(2) 0.4252(6) 0.0288(18) Uani 1 1 d . . .
H50A H 0.6920 -0.0465 0.3882 0.035 Uiso 1 1 calc R . .
C51 C 0.7924(7) -0.0001(2) 0.3850(6) 0.0285(18) Uani 1 1 d . . .
H51A H 0.8162 -0.0046 0.3219 0.034 Uiso 1 1 calc R . .
C52 C 0.8309(7) 0.0315(2) 0.4391(6) 0.0263(17) Uani 1 1 d . . .
C53 C 0.7935(7) 0.0375(2) 0.5333(5) 0.0218(16) Uani 1 1 d . . .
H53A H 0.8174 0.0591 0.5702 0.026 Uiso 1 1 calc R . .
C54 C 0.7215(7) 0.0115(2) 0.5706(5) 0.0247(17) Uani 1 1 d . . .
H54A H 0.6984 0.0154 0.6343 0.030 Uiso 1 1 calc R . .
O55 O 0.9077(5) 0.05693(16) 0.4103(4) 0.0314(14) Uani 1 1 d . . .
C56 C 0.9171(7) 0.0608(3) 0.3063(6) 0.0362(19) Uani 1 1 d . . .
H56A H 0.9336 0.0364 0.2784 0.043 Uiso 1 1 calc R . .
H56B H 0.9842 0.0774 0.2980 0.043 Uiso 1 1 calc R . .
C57 C 0.8027(8) 0.0766(2) 0.2495(6) 0.037(2) Uani 1 1 d . . .
H57A H 0.8147 0.0815 0.1801 0.044 Uiso 1 1 calc R . .
H57B H 0.7384 0.0582 0.2487 0.044 Uiso 1 1 calc R . .
C58 C 0.7666(8) 0.1118(2) 0.2962(7) 0.038(2) Uani 1 1 d . . .
H58A H 0.8272 0.1308 0.2890 0.046 Uiso 1 1 calc R . .
H58B H 0.7671 0.1073 0.3680 0.046 Uiso 1 1 calc R . .
C59 C 0.6444(8) 0.1272(2) 0.2536(6) 0.0335(19) Uani 1 1 d . . .
H59A H 0.6463 0.1355 0.1846 0.040 Uiso 1 1 calc R . .
H59B H 0.5841 0.1075 0.2525 0.040 Uiso 1 1 calc R . .
C60 C 0.6098(8) 0.1595(2) 0.3152(6) 0.037(2) Uani 1 1 d . . .
H60A H 0.6220 0.1522 0.3859 0.044 Uiso 1 1 calc R . .
H60B H 0.6637 0.1804 0.3074 0.044 Uiso 1 1 calc R . .
C61 C 0.4844(8) 0.1724(3) 0.2887(6) 0.036(2) Uani 1 1 d . . .
H61A H 0.4304 0.1512 0.2930 0.044 Uiso 1 1 calc R . .
H61B H 0.4732 0.1811 0.2192 0.044 Uiso 1 1 calc R . .
C62 C 0.4499(9) 0.2033(3) 0.3551(7) 0.040(2) Uani 1 1 d . . .
H62A H 0.4745 0.1964 0.4252 0.048 Uiso 1 1 calc R . .
H62B H 0.4937 0.2260 0.3418 0.048 Uiso 1 1 calc R . .
C63 C 0.3218(9) 0.2113(3) 0.3406(7) 0.048(2) Uani 1 1 d . . .
H63A H 0.2773 0.1879 0.3406 0.057 Uiso 1 1 calc R . .
H63B H 0.3001 0.2232 0.2751 0.057 Uiso 1 1 calc R . .
C64 C 0.2849(11) 0.2373(3) 0.4230(8) 0.056(3) Uani 1 1 d . . .
H64A H 0.3105 0.2257 0.4883 0.067 Uiso 1 1 calc R . .
H64B H 0.3285 0.2609 0.4212 0.067 Uiso 1 1 calc R . .
C65 C 0.1561(10) 0.2457(3) 0.4155(8) 0.049(2) Uani 1 1 d . . .
H65A H 0.1412 0.2602 0.4741 0.059 Uiso 1 1 calc R . .
H65B H 0.1321 0.2609 0.3557 0.059 Uiso 1 1 calc R . .
O66 O 0.0861(6) 0.21287(17) 0.4097(5) 0.0460(16) Uani 1 1 d . . .
C67 C 0.0790(8) 0.1909(2) 0.4901(7) 0.035(2) Uani 1 1 d . . .
C68 C 0.0118(8) 0.1590(2) 0.4716(6) 0.0334(19) Uani 1 1 d . . .
H68A H -0.0196 0.1530 0.4052 0.040 Uiso 1 1 calc R . .
C69 C -0.0106(8) 0.1356(2) 0.5471(6) 0.0316(19) Uani 1 1 d . . .
H69A H -0.0596 0.1146 0.5326 0.038 Uiso 1 1 calc R . .
C70 C 0.0388(7) 0.1430(2) 0.6447(6) 0.0276(18) Uani 1 1 d . . .
C71 C 0.1073(8) 0.1743(3) 0.6628(7) 0.036(2) Uani 1 1 d . . .
H71A H 0.1414 0.1797 0.7288 0.043 Uiso 1 1 calc R . .
C72 C 0.1280(8) 0.1984(2) 0.5867(7) 0.035(2) Uani 1 1 d . . .
H72A H 0.1754 0.2199 0.6013 0.042 Uiso 1 1 calc R . .
Pd81 Pd 0.08453(5) 0.287790(13) 0.74035(4) 0.01849(14) Uani 1 1 d . . .
C81 C 0.1313(7) 0.2289(2) 0.9139(5) 0.0245(17) Uani 1 1 d . . .
H81A H 0.2093 0.2233 0.8930 0.029 Uiso 1 1 calc R . .
H81B H 0.0977 0.2054 0.9347 0.029 Uiso 1 1 calc R . .
N82 N 0.0522(6) 0.24366(17) 0.8279(5) 0.0231(14) Uani 1 1 d . . .
C83 C -0.0402(7) 0.2227(2) 0.7900(6) 0.0244(17) Uani 1 1 d . . .
O83 O -0.0797(5) 0.19486(15) 0.8298(4) 0.0291(12) Uani 1 1 d . . .
C84 C -0.0972(7) 0.2345(2) 0.6891(6) 0.0231(16) Uani 1 1 d . . .
N85 N -0.0467(5) 0.26471(16) 0.6560(4) 0.0162(12) Uani 1 1 d . . .
C86 C -0.0751(7) 0.2785(2) 0.5647(5) 0.0255(18) Uani 1 1 d . . .
C87 C -0.1619(7) 0.2609(2) 0.4996(6) 0.0279(18) Uani 1 1 d . . .
H87A H -0.1848 0.2704 0.4347 0.034 Uiso 1 1 calc R . .
C88 C -0.2139(8) 0.2296(2) 0.5308(6) 0.0311(19) Uani 1 1 d . . .
H88A H -0.2714 0.2169 0.4861 0.037 Uiso 1 1 calc R . .
C89 C -0.1841(7) 0.2162(2) 0.6266(5) 0.0262(17) Uani 1 1 d . . .
H89A H -0.2223 0.1950 0.6485 0.031 Uiso 1 1 calc R . .
C90 C -0.0092(7) 0.3128(2) 0.5449(6) 0.0251(17) Uani 1 1 d . . .
O90 O -0.0326(6) 0.32926(16) 0.4645(4) 0.0352(14) Uani 1 1 d . . .
N91 N 0.0783(5) 0.32133(18) 0.6206(5) 0.0222(14) Uani 1 1 d . . .
C92 C 0.1471(8) 0.3548(2) 0.6072(6) 0.0269(18) Uani 1 1 d . . .
H92A H 0.1399 0.3604 0.5355 0.032 Uiso 1 1 calc R . .
H92B H 0.2317 0.3497 0.6307 0.032 Uiso 1 1 calc R . .
C93 C 0.1098(7) 0.3881(2) 0.6605(6) 0.0254(17) Uani 1 1 d . . .
C94 C 0.1837(7) 0.4048(2) 0.7356(5) 0.0231(16) Uani 1 1 d . . .
H94A H 0.2626 0.3960 0.7513 0.028 Uiso 1 1 calc R . .
C95 C 0.1463(7) 0.4347(2) 0.7902(6) 0.0251(17) Uani 1 1 d . . .
H95A H 0.1985 0.4457 0.8425 0.030 Uiso 1 1 calc R . .
C96 C 0.0319(8) 0.4477(2) 0.7655(6) 0.0251(17) Uani 1 1 d . . .
C97 C -0.0455(7) 0.4311(2) 0.6875(6) 0.0264(17) Uani 1 1 d . . .
H97A H -0.1238 0.4403 0.6700 0.032 Uiso 1 1 calc R . .
C98 C -0.0055(7) 0.4017(2) 0.6375(5) 0.0234(16) Uani 1 1 d . . .
H98A H -0.0577 0.3902 0.5861 0.028 Uiso 1 1 calc R . .
O99 O -0.0195(5) 0.47609(15) 0.8122(4) 0.0326(13) Uani 1 1 d . . .
C100 C 0.0484(8) 0.4904(2) 0.9004(6) 0.0315(18) Uani 1 1 d . . .
H10A H 0.1199 0.5033 0.8841 0.038 Uiso 1 1 calc R . .
H10B H 0.0738 0.4701 0.9473 0.038 Uiso 1 1 calc R . .
C101 C -0.0324(9) 0.5172(2) 0.9460(6) 0.035(2) Uani 1 1 d . . .
H10C H -0.0648 0.5353 0.8948 0.042 Uiso 1 1 calc R . .
H10D H -0.1000 0.5033 0.9661 0.042 Uiso 1 1 calc R . .
C102 C 0.0287(8) 0.5379(2) 1.0348(6) 0.034(2) Uani 1 1 d . . .
H10E H -0.0313 0.5529 1.0630 0.041 Uiso 1 1 calc R . .
H10F H 0.0866 0.5552 1.0119 0.041 Uiso 1 1 calc R . .
C103 C 0.0946(8) 0.5137(2) 1.1185(6) 0.035(2) Uani 1 1 d . . .
H10G H 0.1603 0.5007 1.0924 0.042 Uiso 1 1 calc R . .
H10H H 0.1300 0.5300 1.1729 0.042 Uiso 1 1 calc R . .
C104 C 0.0177(8) 0.4854(2) 1.1607(6) 0.0328(19) Uani 1 1 d . . .
H10I H -0.0230 0.4702 1.1058 0.039 Uiso 1 1 calc R . .
H10J H -0.0440 0.4984 1.1922 0.039 Uiso 1 1 calc R . .
C105 C 0.0867(8) 0.4598(2) 1.2369(6) 0.036(2) Uani 1 1 d . . .
H10K H 0.1472 0.4465 1.2047 0.043 Uiso 1 1 calc R . .
H10L H 0.1291 0.4751 1.2907 0.043 Uiso 1 1 calc R . .
C106 C 0.0122(8) 0.4320(2) 1.2818(6) 0.0293(18) Uani 1 1 d . . .
H10M H -0.0249 0.4155 1.2285 0.035 Uiso 1 1 calc R . .
H10N H -0.0525 0.4452 1.3087 0.035 Uiso 1 1 calc R . .
C107 C 0.0781(7) 0.4083(2) 1.3642(6) 0.0262(17) Uani 1 1 d . . .
H10O H 0.0196 0.3935 1.3948 0.031 Uiso 1 1 calc R . .
H10P H 0.1191 0.4247 1.4161 0.031 Uiso 1 1 calc R . .
C108 C 0.1693(7) 0.3821(2) 1.3287(6) 0.0287(17) Uani 1 1 d . . .
H10Q H 0.2245 0.3967 1.2937 0.034 Uiso 1 1 calc R . .
H10R H 0.2162 0.3704 1.3871 0.034 Uiso 1 1 calc R . .
C109 C 0.1132(8) 0.3522(2) 1.2601(6) 0.0304(18) Uani 1 1 d . . .
H10S H 0.0560 0.3378 1.2931 0.036 Uiso 1 1 calc R . .
H10T H 0.0706 0.3633 1.1989 0.036 Uiso 1 1 calc R . .
O110 O 0.2085(6) 0.32882(18) 1.2368(4) 0.0437(17) Uani 1 1 d . . .
C111 C 0.1810(8) 0.3043(2) 1.1615(6) 0.0315(19) Uani 1 1 d . . .
C112 C 0.2795(7) 0.2886(3) 1.1250(6) 0.0337(19) Uani 1 1 d . . .
H11A H 0.3575 0.2943 1.1552 0.040 Uiso 1 1 calc R . .
C113 C 0.2625(8) 0.2647(2) 1.0451(6) 0.0296(18) Uani 1 1 d . . .
H11B H 0.3296 0.2550 1.0192 0.036 Uiso 1 1 calc R . .
C114 C 0.1502(7) 0.2546(2) 1.0019(5) 0.0195(15) Uani 1 1 d . . .
C115 C 0.0529(8) 0.2697(2) 1.0412(5) 0.0264(17) Uani 1 1 d . . .
H11C H -0.0248 0.2626 1.0131 0.032 Uiso 1 1 calc R . .
C116 C 0.0659(7) 0.2944(2) 1.1195(5) 0.0248(16) Uani 1 1 d . . .
H11D H -0.0015 0.3045 1.1441 0.030 Uiso 1 1 calc R . .
C117 C -0.0717(8) 0.3897(2) 0.9529(6) 0.0281(18) Uani 1 1 d . . .
H11E H -0.0948 0.3968 0.8827 0.034 Uiso 1 1 calc R . .
H11F H -0.0757 0.4122 0.9939 0.034 Uiso 1 1 calc R . .
O118 O 0.0486(5) 0.37616(14) 0.9657(4) 0.0265(12) Uani 1 1 d . . .
C119 C 0.0640(7) 0.34844(19) 0.8952(5) 0.0185(15) Uani 1 1 d . . .
H11G H 0.0274 0.3566 0.8285 0.022 Uiso 1 1 calc R . .
H11H H 0.0239 0.3255 0.9119 0.022 Uiso 1 1 calc R . .
C120 C 0.1922(7) 0.3411(2) 0.8943(5) 0.0192(15) Uani 1 1 d . . .
N121 N 0.2194(6) 0.31534(17) 0.8274(5) 0.0212(13) Uani 1 1 d . . .
C122 C 0.3349(7) 0.3079(2) 0.8196(6) 0.0255(17) Uani 1 1 d . . .
C123 C 0.4261(8) 0.3271(2) 0.8762(6) 0.0288(18) Uani 1 1 d . . .
H12C H 0.5062 0.3224 0.8679 0.035 Uiso 1 1 calc R . .
C124 C 0.4003(8) 0.3528(2) 0.9440(6) 0.033(2) Uani 1 1 d . . .
H12D H 0.4626 0.3654 0.9839 0.040 Uiso 1 1 calc R . .
C125 C 0.2828(8) 0.3605(2) 0.9542(6) 0.0292(18) Uani 1 1 d . . .
H12E H 0.2640 0.3784 1.0005 0.035 Uiso 1 1 calc R . .
C126 C 0.3578(7) 0.2789(2) 0.7472(6) 0.0270(18) Uani 1 1 d . . .
H12F H 0.3223 0.2553 0.7649 0.032 Uiso 1 1 calc R . .
H12G H 0.3202 0.2860 0.6800 0.032 Uiso 1 1 calc R . .
O127 O 0.4815(5) 0.27413(15) 0.7469(4) 0.0280(13) Uani 1 1 d . . .
C128 C 0.5120(7) 0.2371(2) 0.7204(6) 0.0252(16) Uani 1 1 d . . .
H12H H 0.5980 0.2359 0.7159 0.030 Uiso 1 1 calc R . .
H12I H 0.4686 0.2310 0.6545 0.030 Uiso 1 1 calc R . .
C129 C 0.4820(8) 0.2093(2) 0.7951(6) 0.0268(17) Uani 1 1 d . . .
C130 C 0.5284(8) 0.2122(2) 0.8949(6) 0.0329(19) Uani 1 1 d . . .
H13A H 0.5820 0.2317 0.9157 0.039 Uiso 1 1 calc R . .
C131 C 0.4977(8) 0.1871(2) 0.9648(6) 0.0297(18) Uani 1 1 d . . .
H13B H 0.5299 0.1896 1.0326 0.036 Uiso 1 1 calc R . .
C132 C 0.4192(7) 0.1582(2) 0.9348(6) 0.0235(16) Uani 1 1 d . . .
C133 C 0.3716(7) 0.1546(2) 0.8350(6) 0.0261(17) Uani 1 1 d . . .
H13C H 0.3192 0.1349 0.8137 0.031 Uiso 1 1 calc R . .
C134 C 0.4025(7) 0.1803(2) 0.7683(6) 0.0226(16) Uani 1 1 d . . .
H13D H 0.3681 0.1783 0.7009 0.027 Uiso 1 1 calc R . .
O135 O 0.3950(5) 0.13555(15) 1.0086(4) 0.0315(13) Uani 1 1 d . . .
C136 C 0.3081(7) 0.1074(2) 0.9861(6) 0.0263(16) Uani 1 1 d . . .
H13E H 0.3388 0.0879 0.9456 0.032 Uiso 1 1 calc R . .
H13F H 0.2354 0.1179 0.9481 0.032 Uiso 1 1 calc R . .
C137 C 0.2804(8) 0.0914(2) 1.0833(6) 0.0314(19) Uani 1 1 d . . .
H13G H 0.3549 0.0824 1.1217 0.038 Uiso 1 1 calc R . .
H13H H 0.2268 0.0700 1.0690 0.038 Uiso 1 1 calc R . .
C138 C 0.2224(8) 0.1193(2) 1.1467(6) 0.0315(19) Uani 1 1 d . . .
H13I H 0.2203 0.1083 1.2130 0.038 Uiso 1 1 calc R . .
H13J H 0.2732 0.1416 1.1557 0.038 Uiso 1 1 calc R . .
C139 C 0.0984(7) 0.1312(2) 1.1054(6) 0.0274(17) Uani 1 1 d . . .
H13K H 0.0444 0.1097 1.1040 0.033 Uiso 1 1 calc R . .
H13L H 0.0977 0.1399 1.0364 0.033 Uiso 1 1 calc R . .
C140 C 0.0529(7) 0.1621(2) 1.1673(6) 0.0271(18) Uani 1 1 d . . .
H14D H 0.0521 0.1529 1.2357 0.032 Uiso 1 1 calc R . .
H14E H 0.1091 0.1830 1.1706 0.032 Uiso 1 1 calc R . .
C141 C -0.0691(7) 0.1760(2) 1.1281(5) 0.0266(17) Uani 1 1 d . . .
H14F H -0.1257 0.1551 1.1250 0.032 Uiso 1 1 calc R . .
H14G H -0.0686 0.1852 1.0597 0.032 Uiso 1 1 calc R . .
C142 C -0.1131(7) 0.2070(2) 1.1912(6) 0.0266(17) Uani 1 1 d . . .
H14H H -0.1184 0.1973 1.2584 0.032 Uiso 1 1 calc R . .
H14I H -0.0538 0.2272 1.1979 0.032 Uiso 1 1 calc R . .
C143 C -0.2322(8) 0.2228(2) 1.1489(6) 0.0286(18) Uani 1 1 d . . .
H14J H -0.2917 0.2027 1.1444 0.034 Uiso 1 1 calc R . .
H14K H -0.2274 0.2315 1.0806 0.034 Uiso 1 1 calc R . .
C144 C -0.2754(8) 0.2543(2) 1.2074(5) 0.0279(18) Uani 1 1 d . . .
H14L H -0.2153 0.2742 1.2135 0.034 Uiso 1 1 calc R . .
H14M H -0.2831 0.2455 1.2750 0.034 Uiso 1 1 calc R . .
C145 C -0.3933(7) 0.2701(2) 1.1611(5) 0.0278(17) Uani 1 1 d . . .
H14N H -0.4562 0.2514 1.1644 0.033 Uiso 1 1 calc R . .
H14O H -0.4125 0.2919 1.1995 0.033 Uiso 1 1 calc R . .
O146 O -0.3918(5) 0.28063(15) 1.0593(4) 0.0275(13) Uani 1 1 d . . .
C147 C -0.3125(7) 0.3076(2) 1.0399(5) 0.0213(16) Uani 1 1 d . . .
C148 C -0.2754(7) 0.3057(2) 0.9479(5) 0.0223(16) Uani 1 1 d . . .
H14B H -0.3014 0.2859 0.9045 0.027 Uiso 1 1 calc R . .
C149 C -0.2007(7) 0.3322(2) 0.9181(5) 0.0224(16) Uani 1 1 d . . .
H14C H -0.1772 0.3308 0.8539 0.027 Uiso 1 1 calc R . .
C150 C -0.1591(7) 0.36137(19) 0.9817(5) 0.0201(15) Uani 1 1 d . . .
C151 C -0.2004(7) 0.3632(2) 1.0738(5) 0.0213(15) Uani 1 1 d . . .
H15B H -0.1761 0.3831 1.1173 0.026 Uiso 1 1 calc R . .
C152 C -0.2762(7) 0.3364(2) 1.1030(6) 0.0257(17) Uani 1 1 d . . .
H15C H -0.3028 0.3380 1.1660 0.031 Uiso 1 1 calc R . .
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 1.934(6) . ?
Pd1 N11 2.036(6) . ?
Pd1 N2 2.041(6) . ?
Pd1 N41 2.079(6) . ?
C1 N2 1.469(10) . ?
C1 C34 1.501(11) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
N2 C3 1.343(10) . ?
C3 O3 1.247(9) . ?
C3 C4 1.519(11) . ?
C4 N5 1.334(10) . ?
C4 C9 1.385(11) . ?
N5 C6 1.351(10) . ?
C6 C7 1.401(11) . ?
C6 C10 1.495(10) . ?
C7 C8 1.388(12) . ?
C7 H7A 0.9500 . ?
C8 C9 1.396(12) . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
C10 O10 1.246(9) . ?
C10 N11 1.359(10) . ?
N11 C12 1.473(9) . ?
C12 C13 1.514(11) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.399(12) . ?
C13 C18 1.404(11) . ?
C14 C15 1.397(11) . ?
C14 H14A 0.9500 . ?
C15 C16 1.393(12) . ?
C15 H15A 0.9500 . ?
C16 C17 1.377(13) . ?
C16 O19 1.386(9) . ?
C17 C18 1.379(12) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
O19 C20 1.440(12) . ?
C20 C21 1.513(13) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.525(12) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.512(12) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.519(12) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.534(12) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.539(12) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.541(12) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.537(12) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.528(12) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 O30 1.425(10) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
O30 C31 1.366(10) . ?
C31 C32 1.382(13) . ?
C31 C36 1.405(13) . ?
C32 C33 1.379(12) . ?
C32 H32A 0.9500 . ?
C33 C34 1.409(11) . ?
C33 H33A 0.9500 . ?
C34 C35 1.380(12) . ?
C35 C36 1.379(12) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C37 O38 1.439(10) . ?
C37 C70 1.516(12) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
O38 C39 1.414(10) . ?
C39 C40 1.496(10) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 N41 1.333(10) . ?
C40 C45 1.402(11) . ?
N41 C42 1.359(9) . ?
C42 C43 1.397(10) . ?
C42 C46 1.507(12) . ?
C43 C44 1.377(12) . ?
C43 H43A 0.9500 . ?
C44 C45 1.404(12) . ?
C44 H44A 0.9500 . ?
C45 H45A 0.9500 . ?
C46 O47 1.422(9) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
O47 C48 1.450(9) . ?
C48 C49 1.521(11) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C54 1.373(11) . ?
C49 C50 1.400(11) . ?
C50 C51 1.396(12) . ?
C50 H50A 0.9500 . ?
C51 C52 1.399(11) . ?
C51 H51A 0.9500 . ?
C52 O55 1.365(10) . ?
C52 C53 1.422(10) . ?
C53 C54 1.390(11) . ?
C53 H53A 0.9500 . ?
C54 H54A 0.9500 . ?
O55 C56 1.442(9) . ?
C56 C57 1.532(12) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.505(13) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.538(12) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.521(12) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.499(13) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.523(12) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.474(14) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.565(14) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.486(16) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 O66 1.427(11) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
O66 C67 1.365(11) . ?
C67 C72 1.385(13) . ?
C67 C68 1.389(12) . ?
C68 C69 1.382(12) . ?
C68 H68A 0.9500 . ?
C69 C70 1.396(12) . ?
C69 H69A 0.9500 . ?
C70 C71 1.380(12) . ?
C71 C72 1.399(14) . ?
C71 H71A 0.9500 . ?
C72 H72A 0.9500 . ?
Pd81 N85 1.945(6) . ?
Pd81 N91 2.027(6) . ?
Pd81 N82 2.057(6) . ?
Pd81 N121 2.065(7) . ?
C81 N82 1.477(9) . ?
C81 C114 1.509(10) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
N82 C83 1.341(10) . ?
C83 O83 1.258(9) . ?
C83 C84 1.500(11) . ?
C84 N85 1.343(10) . ?
C84 C89 1.382(11) . ?
N85 C86 1.337(9) . ?
C86 C87 1.389(11) . ?
C86 C90 1.496(11) . ?
C87 C88 1.374(12) . ?
C87 H87A 0.9500 . ?
C88 C89 1.390(11) . ?
C88 H88A 0.9500 . ?
C89 H89A 0.9500 . ?
C90 O90 1.242(9) . ?
C90 N91 1.367(10) . ?
N91 C92 1.467(10) . ?
C92 C93 1.499(11) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C94 1.373(11) . ?
C93 C98 1.396(11) . ?
C94 C95 1.412(11) . ?
C94 H94A 0.9500 . ?
C95 C96 1.381(12) . ?
C95 H95A 0.9500 . ?
C96 O99 1.381(10) . ?
C96 C97 1.417(12) . ?
C97 C98 1.377(11) . ?
C97 H97A 0.9500 . ?
C98 H98A 0.9500 . ?
O99 C100 1.434(10) . ?
C100 C101 1.528(13) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C101 C102 1.510(12) . ?
C101 H10C 0.9900 . ?
C101 H10D 0.9900 . ?
C102 C103 1.549(12) . ?
C102 H10E 0.9900 . ?
C102 H10F 0.9900 . ?
C103 C104 1.512(12) . ?
C103 H10G 0.9900 . ?
C103 H10H 0.9900 . ?
C104 C105 1.525(11) . ?
C104 H10I 0.9900 . ?
C104 H10J 0.9900 . ?
C105 C106 1.501(12) . ?
C105 H10K 0.9900 . ?
C105 H10L 0.9900 . ?
C106 C107 1.527(11) . ?
C106 H10M 0.9900 . ?
C106 H10N 0.9900 . ?
C107 C108 1.532(11) . ?
C107 H10O 0.9900 . ?
C107 H10P 0.9900 . ?
C108 C109 1.513(11) . ?
C108 H10Q 0.9900 . ?
C108 H10R 0.9900 . ?
C109 O110 1.446(10) . ?
C109 H10S 0.9900 . ?
C109 H10T 0.9900 . ?
O110 C111 1.360(10) . ?
C111 C116 1.403(12) . ?
C111 C112 1.408(12) . ?
C112 C113 1.383(11) . ?
C112 H11A 0.9500 . ?
C113 C114 1.382(11) . ?
C113 H11B 0.9500 . ?
C114 C115 1.404(12) . ?
C115 C116 1.387(10) . ?
C115 H11C 0.9500 . ?
C116 H11D 0.9500 . ?
C117 O118 1.443(10) . ?
C117 C150 1.519(11) . ?
C117 H11E 0.9900 . ?
C117 H11F 0.9900 . ?
O118 C119 1.417(9) . ?
C119 C120 1.485(11) . ?
C119 H11G 0.9900 . ?
C119 H11H 0.9900 . ?
C120 N121 1.368(9) . ?
C120 C125 1.412(11) . ?
N121 C122 1.360(11) . ?
C122 C123 1.390(12) . ?
C122 C126 1.490(11) . ?
C123 C124 1.371(12) . ?
C123 H12C 0.9500 . ?
C124 C125 1.391(13) . ?
C124 H12D 0.9500 . ?
C125 H12E 0.9500 . ?
C126 O127 1.419(10) . ?
C126 H12F 0.9900 . ?
C126 H12G 0.9900 . ?
O127 C128 1.442(9) . ?
C128 C129 1.504(11) . ?
C128 H12H 0.9900 . ?
C128 H12I 0.9900 . ?
C129 C130 1.394(12) . ?
C129 C134 1.401(11) . ?
C130 C131 1.397(12) . ?
C130 H13A 0.9500 . ?
C131 C132 1.400(11) . ?
C131 H13B 0.9500 . ?
C132 O135 1.355(9) . ?
C132 C133 1.399(11) . ?
C133 C134 1.379(11) . ?
C133 H13C 0.9500 . ?
C134 H13D 0.9500 . ?
O135 C136 1.424(9) . ?
C136 C137 1.516(11) . ?
C136 H13E 0.9900 . ?
C136 H13F 0.9900 . ?
C137 C138 1.535(12) . ?
C137 H13G 0.9900 . ?
C137 H13H 0.9900 . ?
C138 C139 1.510(11) . ?
C138 H13I 0.9900 . ?
C138 H13J 0.9900 . ?
C139 C140 1.533(11) . ?
C139 H13K 0.9900 . ?
C139 H13L 0.9900 . ?
C140 C141 1.505(11) . ?
C140 H14D 0.9900 . ?
C140 H14E 0.9900 . ?
C141 C142 1.538(11) . ?
C141 H14F 0.9900 . ?
C141 H14G 0.9900 . ?
C142 C143 1.511(11) . ?
C142 H14H 0.9900 . ?
C142 H14I 0.9900 . ?
C143 C144 1.513(11) . ?
C143 H14J 0.9900 . ?
C143 H14K 0.9900 . ?
C144 C145 1.514(11) . ?
C144 H14L 0.9900 . ?
C144 H14M 0.9900 . ?
C145 O146 1.440(9) . ?
C145 H14N 0.9900 . ?
C145 H14O 0.9900 . ?
O146 C147 1.379(9) . ?
C147 C148 1.377(10) . ?
C147 C152 1.380(11) . ?
C148 C149 1.381(11) . ?
C148 H14B 0.9500 . ?
C149 C150 1.405(10) . ?
C149 H14C 0.9500 . ?
C150 C151 1.400(10) . ?
C151 C152 1.392(11) . ?
C151 H15B 0.9500 . ?
C152 H15C 0.9500 . ?
