#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/96/4079643.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_4079643
loop_
_publ_author_name
'Tsukada, Naofumi'
'Ohnishi, Nozomi'
'Aono, Shiori'
'Takahashi, Fusako'
_publ_section_title
;
 Amination of Aryl Iodides Catalyzed by a Palladium--Copper Complex
 Supported by a Chelate-Bridging Ligand
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              7336
_journal_paper_doi               10.1021/om300902t
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C60 H53 N6 O0.50 P2 Pd2'
_chemical_formula_sum            'C60 H53 N6 O0.5 P2 Pd2'
_chemical_formula_weight         1140.87
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 98.0570
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   10.8651(5)
_cell_length_b                   14.8098(7)
_cell_length_c                   32.5690(13)
_cell_measurement_reflns_used    12933
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.03
_cell_volume                     5188.9(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            27804
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.802
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2324.00
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.210
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.620
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     633
_refine_ls_number_reflns         8958
_refine_ls_number_restraints     146
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0214P)²+9.3450P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0880
_reflns_number_gt                8089
_reflns_number_total             8958
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            om300902t_si_002.cif
_cod_data_source_block           complex1_Me2Pd2(dpqfam)2
_cod_original_formula_sum        'C60 H53 N6 O0.50 P2 Pd2'
_cod_database_code               4079643
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-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
Pd1 Pd 0.11436(3) 0.289704(18) 0.617561(9) 0.04264(9) Uani 1.0 4 d .
Pd2 Pd 0.07795(2) 0.089631(18) 0.634860(8) 0.03799(8) Uani 1.0 4 d .
P1 P 0.14689(11) 0.37962(7) 0.67206(3) 0.0517(3) Uani 1.0 4 d .
P2 P 0.23237(9) -0.00736(6) 0.64538(3) 0.0400(2) Uani 1.0 4 d .
O1 O -0.5040(19) 0.5400(11) 0.5026(5) 0.219(6) Uiso 0.5000 4 d .
N1 N -0.0663(3) 0.2862(2) 0.63601(10) 0.0469(8) Uani 1.0 4 d .
N2 N -0.1096(3) 0.1387(2) 0.61741(10) 0.0442(8) Uani 1.0 4 d .
N3 N -0.3494(3) 0.1835(3) 0.57236(11) 0.0561(9) Uani 1.0 4 d .
N4 N 0.1207(3) 0.08420(19) 0.57326(9) 0.0391(7) Uani 1.0 4 d .
N5 N 0.0629(3) 0.23057(19) 0.55780(9) 0.0455(8) Uani 1.0 4 d .
N6 N 0.1942(5) 0.2753(3) 0.49051(12) 0.0778(12) Uani 1.0 4 d .
C1 C -0.1040(4) 0.3680(3) 0.65282(12) 0.0507(10) Uani 1.0 4 d .
C2 C -0.2261(5) 0.3989(3) 0.64951(15) 0.0675(13) Uani 1.0 4 d .
C3 C -0.2506(6) 0.4808(4) 0.66751(18) 0.0842(17) Uani 1.0 4 d .
C4 C -0.1582(6) 0.5320(4) 0.68840(17) 0.0825(17) Uani 1.0 4 d .
C5 C -0.0377(6) 0.5035(3) 0.69096(14) 0.0702(14) Uani 1.0 4 d .
C6 C -0.0081(5) 0.4221(3) 0.67307(13) 0.0548(11) Uani 1.0 4 d .
C7 C 0.2433(5) 0.4781(3) 0.67005(10) 0.0614(11) Uani 1.0 4 d .
C8 C 0.3244(5) 0.5115(4) 0.70319(13) 0.0852(16) Uani 1.0 4 d .
C9 C 0.3963(6) 0.5873(4) 0.69901(16) 0.1045(19) Uani 1.0 4 d .
C10 C 0.3883(6) 0.6336(4) 0.66178(15) 0.0986(18) Uani 1.0 4 d .
C11 C 0.3044(7) 0.6031(4) 0.62876(18) 0.122(3) Uani 1.0 4 d .
C12 C 0.2358(7) 0.5257(4) 0.63318(14) 0.113(2) Uani 1.0 4 d .
C13 C 0.2007(5) 0.3339(3) 0.72323(13) 0.0589(11) Uani 1.0 4 d .
C14 C 0.1355(5) 0.3393(4) 0.75606(16) 0.0792(15) Uani 1.0 4 d .
C15 C 0.1859(6) 0.3043(5) 0.79452(18) 0.095(2) Uani 1.0 4 d .
C16 C 0.2987(7) 0.2662(4) 0.8003(2) 0.098(2) Uani 1.0 4 d .
C17 C 0.3680(8) 0.2635(5) 0.7680(3) 0.129(3) Uani 1.0 4 d .
C18 C 0.3186(7) 0.2955(5) 0.72973(19) 0.117(3) Uani 1.0 4 d .
C19 C -0.1456(4) 0.2183(3) 0.62900(12) 0.0448(9) Uani 1.0 4 d .
C20 C -0.1994(4) 0.0735(3) 0.60324(12) 0.0460(9) Uani 1.0 4 d .
C21 C -0.1693(4) -0.0169(3) 0.60795(14) 0.0563(11) Uani 1.0 4 d .
C22 C -0.2526(5) -0.0856(3) 0.59382(16) 0.0695(13) Uani 1.0 4 d .
C23 C -0.3671(5) -0.0659(3) 0.57453(15) 0.0659(13) Uani 1.0 4 d .
C24 C -0.4041(4) 0.0244(3) 0.56738(12) 0.0536(10) Uani 1.0 4 d .
C25 C -0.3200(4) 0.0955(3) 0.58100(12) 0.0466(9) Uani 1.0 4 d .
C26 C -0.5215(4) 0.0483(4) 0.54646(14) 0.0676(13) Uani 1.0 4 d .
C27 C -0.5507(4) 0.1360(4) 0.53913(15) 0.0718(14) Uani 1.0 4 d .
C28 C -0.4609(5) 0.2014(4) 0.55204(15) 0.0695(13) Uani 1.0 4 d .
C29 C 0.1684(3) 0.0014(3) 0.56126(11) 0.0377(8) Uani 1.0 4 d .
C30 C 0.1605(4) -0.0314(3) 0.52041(11) 0.0441(9) Uani 1.0 4 d .
C31 C 0.2085(4) -0.1148(3) 0.51266(13) 0.0519(10) Uani 1.0 4 d .
C32 C 0.2698(4) -0.1666(3) 0.54426(14) 0.0579(11) Uani 1.0 4 d .
C33 C 0.2805(4) -0.1356(3) 0.58437(13) 0.0518(10) Uani 1.0 4 d .
C34 C 0.2291(4) -0.0527(3) 0.59346(11) 0.0402(8) Uani 1.0 4 d .
C35 C 0.2107(4) -0.1054(3) 0.67746(13) 0.0529(10) Uani 1.0 4 d .
C36 C 0.2604(5) -0.1084(4) 0.71871(15) 0.0727(14) Uani 1.0 4 d .
C37 C 0.2330(7) -0.1822(5) 0.74307(18) 0.093(2) Uani 1.0 4 d .
C38 C 0.1580(7) -0.2509(5) 0.7257(3) 0.100(3) Uani 1.0 4 d .
C39 C 0.1089(6) -0.2484(4) 0.6855(3) 0.0910(18) Uani 1.0 4 d .
C40 C 0.1324(5) -0.1759(3) 0.66123(17) 0.0682(13) Uani 1.0 4 d .
C41 C 0.3902(4) 0.0306(3) 0.66233(11) 0.0439(9) Uani 1.0 4 d .
C42 C 0.4122(4) 0.1214(3) 0.66486(16) 0.0678(13) Uani 1.0 4 d .
C43 C 0.5320(5) 0.1546(4) 0.6758(2) 0.0864(17) Uani 1.0 4 d .
C44 C 0.6292(4) 0.0952(4) 0.68469(15) 0.0712(14) Uani 1.0 4 d .
C45 C 0.6089(4) 0.0054(4) 0.68185(15) 0.0704(13) Uani 1.0 4 d .
C46 C 0.4907(4) -0.0275(4) 0.67089(15) 0.0654(12) Uani 1.0 4 d .
C47 C 0.0903(4) 0.1495(3) 0.54622(11) 0.0426(8) Uani 1.0 4 d .
C48 C 0.0184(5) 0.2941(3) 0.52678(13) 0.0583(11) Uani 1.0 4 d .
C49 C -0.0917(5) 0.3378(4) 0.53062(17) 0.0777(14) Uani 1.0 4 d .
C50 C -0.1416(7) 0.4033(4) 0.5019(2) 0.1054(19) Uani 1.0 4 d .
C51 C -0.0808(8) 0.4238(5) 0.4695(2) 0.114(2) Uani 1.0 4 d .
C52 C 0.0312(8) 0.3823(4) 0.46362(17) 0.0984(17) Uani 1.0 4 d .
C53 C 0.0833(6) 0.3159(3) 0.49321(14) 0.0708(13) Uani 1.0 4 d .
C54 C 0.0973(9) 0.4022(5) 0.4314(2) 0.119(2) Uani 1.0 4 d .
C55 C 0.2076(9) 0.3610(5) 0.42834(19) 0.118(2) Uani 1.0 4 d .
C56 C 0.2530(8) 0.2974(4) 0.45950(18) 0.1010(17) Uani 1.0 4 d .
C57 C 0.2866(5) 0.3068(4) 0.60090(14) 0.0667(13) Uani 1.0 4 d .
C58 C 0.0452(5) 0.0882(3) 0.69509(12) 0.0598(11) Uani 1.0 4 d .
C59 C -0.4497(16) 0.5147(14) 0.4669(5) 0.150(6) Uiso 0.5000 4 d .
C60 C -0.5508(17) 0.5325(13) 0.4309(6) 0.150(6) Uiso 0.5000 4 d .
C61 C -0.494(3) 0.4712(13) 0.5335(5) 0.170(7) Uiso 0.5000 4 d .
C62 C -0.522(2) 0.5409(15) 0.5650(6) 0.179(7) Uiso 0.5000 4 d .
H2 H -0.2906 0.3650 0.6354 0.0810 Uiso 1.0 4 calc R
H3 H -0.3322 0.5012 0.6652 0.1011 Uiso 1.0 4 calc R
H4 H -0.1770 0.5858 0.7008 0.0991 Uiso 1.0 4 calc R
H5 H 0.0255 0.5389 0.7049 0.0842 Uiso 1.0 4 calc R
H8 H 0.3308 0.4824 0.7287 0.1023 Uiso 1.0 4 calc R
H9 H 0.4510 0.6076 0.7217 0.1254 Uiso 1.0 4 calc R
H10 H 0.4380 0.6838 0.6590 0.1183 Uiso 1.0 4 calc R
H11 H 0.2941 0.6344 0.6038 0.1464 Uiso 1.0 4 calc R
H12 H 0.1823 0.5047 0.6104 0.1354 Uiso 1.0 4 calc R
H14 H 0.0575 0.3663 0.7528 0.0950 Uiso 1.0 4 calc R
H15 H 0.1402 0.3075 0.8166 0.1144 Uiso 1.0 4 calc R
H16 H 0.3300 0.2417 0.8259 0.1175 Uiso 1.0 4 calc R
H17 H 0.4481 0.2400 0.7722 0.1552 Uiso 1.0 4 calc R
H18 H 0.3647 0.2915 0.7078 0.1401 Uiso 1.0 4 calc R
H19 H -0.2283 0.2271 0.6323 0.0538 Uiso 1.0 4 calc R
H21 H -0.0906 -0.0325 0.6210 0.0675 Uiso 1.0 4 calc R
H22 H -0.2286 -0.1456 0.5978 0.0835 Uiso 1.0 4 calc R
H23 H -0.4223 -0.1124 0.5659 0.0791 Uiso 1.0 4 calc R
H26 H -0.5793 0.0036 0.5376 0.0811 Uiso 1.0 4 calc R
H27 H -0.6289 0.1525 0.5258 0.0862 Uiso 1.0 4 calc R
H28 H -0.4808 0.2615 0.5460 0.0834 Uiso 1.0 4 calc R
H30 H 0.1225 0.0035 0.4985 0.0529 Uiso 1.0 4 calc R
H31 H 0.1993 -0.1366 0.4856 0.0623 Uiso 1.0 4 calc R
H32 H 0.3037 -0.2220 0.5385 0.0695 Uiso 1.0 4 calc R
H33 H 0.3225 -0.1702 0.6057 0.0621 Uiso 1.0 4 calc R
H36 H 0.3116 -0.0621 0.7304 0.0872 Uiso 1.0 4 calc R
H37 H 0.2658 -0.1846 0.7710 0.1116 Uiso 1.0 4 calc R
H38 H 0.1410 -0.2998 0.7420 0.1201 Uiso 1.0 4 calc R
H39 H 0.0590 -0.2955 0.6741 0.1092 Uiso 1.0 4 calc R
H40 H 0.0958 -0.1737 0.6337 0.0818 Uiso 1.0 4 calc R
H42 H 0.3461 0.1615 0.6592 0.0813 Uiso 1.0 4 calc R
H43 H 0.5462 0.2165 0.6771 0.1037 Uiso 1.0 4 calc R
H44 H 0.7092 0.1170 0.6927 0.0854 Uiso 1.0 4 calc R
H45 H 0.6753 -0.0345 0.6873 0.0845 Uiso 1.0 4 calc R
H46 H 0.4778 -0.0895 0.6692 0.0785 Uiso 1.0 4 calc R
H47 H 0.0882 0.1374 0.5181 0.0511 Uiso 1.0 4 calc R
H49 H -0.1337 0.3235 0.5527 0.0933 Uiso 1.0 4 calc R
H50 H -0.2156 0.4324 0.5050 0.1265 Uiso 1.0 4 calc R
H51 H -0.1147 0.4669 0.4505 0.1368 Uiso 1.0 4 calc R
H54 H 0.0658 0.4443 0.4115 0.1429 Uiso 1.0 4 calc R
H55 H 0.2517 0.3740 0.4066 0.1412 Uiso 1.0 4 calc R
H56 H 0.3291 0.2699 0.4578 0.1212 Uiso 1.0 4 calc R
H57A H 0.3433 0.3261 0.6246 0.0800 Uiso 1.0 4 calc R
H57B H 0.2830 0.3517 0.5795 0.0800 Uiso 1.0 4 calc R
H57C H 0.3148 0.2506 0.5908 0.0800 Uiso 1.0 4 calc R
H58A H 0.0090 0.1446 0.7016 0.0718 Uiso 1.0 4 calc R
H58B H 0.1222 0.0794 0.7131 0.0718 Uiso 1.0 4 calc R
H58C H -0.0109 0.0398 0.6990 0.0718 Uiso 1.0 4 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)
;
P P 0.1023 0.0942
;
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)
;
O O 0.0106 0.0060
;
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
P1 Pd1 N1 80.69(9) yes . .
P1 Pd1 N5 166.40(9) yes . .
P1 Pd1 C57 95.15(14) yes . .
N1 Pd1 N5 96.49(13) yes . .
N1 Pd1 C57 174.23(16) yes . .
N5 Pd1 C57 86.62(16) yes . .
P2 Pd2 N2 158.53(9) yes . .
P2 Pd2 N4 81.91(8) yes . .
P2 Pd2 C58 94.31(13) yes . .
N2 Pd2 N4 95.00(12) yes . .
N2 Pd2 C58 88.37(16) yes . .
N4 Pd2 C58 176.20(15) yes . .
Pd1 P1 C6 100.40(14) yes . .
Pd1 P1 C7 119.16(13) yes . .
Pd1 P1 C13 120.46(14) yes . .
C6 P1 C7 105.5(2) yes . .
C6 P1 C13 107.1(3) yes . .
C7 P1 C13 102.76(18) yes . .
Pd2 P2 C34 100.45(12) yes . .
Pd2 P2 C35 116.91(15) yes . .
Pd2 P2 C41 120.85(13) yes . .
C34 P2 C35 104.61(18) yes . .
C34 P2 C41 107.00(17) yes . .
C35 P2 C41 105.32(18) yes . .
O1 O1 C59 65.1(15) yes 3_466 .
O1 O1 C59 65.0(14) yes 3_466 3_466
O1 O1 C61 52.8(13) yes 3_466 .
O1 O1 C61 73.3(15) yes 3_466 3_466
C59 O1 C59 130.1(16) yes . 3_466
C59 O1 C61 112.9(16) yes . .
C59 O1 C61 26.5(14) yes . 3_466
C59 O1 C61 26.0(13) yes 3_466 .
C59 O1 C61 130.7(18) yes 3_466 3_466
C61 O1 C61 126.1(17) yes . 3_466
Pd1 N1 C1 114.6(3) yes . .
Pd1 N1 C19 125.0(3) yes . .
C1 N1 C19 120.1(4) yes . .
Pd2 N2 C19 122.2(3) yes . .
Pd2 N2 C20 116.2(3) yes . .
C19 N2 C20 119.4(3) yes . .
C25 N3 C28 117.8(4) yes . .
Pd2 N4 C29 115.7(3) yes . .
Pd2 N4 C47 122.4(3) yes . .
C29 N4 C47 121.4(3) yes . .
Pd1 N5 C47 126.8(3) yes . .
Pd1 N5 C48 113.4(3) yes . .
C47 N5 C48 118.3(3) yes . .
C53 N6 C56 118.2(5) yes . .
N1 C1 C2 125.1(4) yes . .
N1 C1 C6 115.7(4) yes . .
C2 C1 C6 119.1(4) yes . .
C1 C2 C3 119.4(5) yes . .
C2 C3 C4 121.7(6) yes . .
C3 C4 C5 119.4(5) yes . .
C4 C5 C6 121.1(5) yes . .
P1 C6 C1 115.3(3) yes . .
P1 C6 C5 125.5(4) yes . .
C1 C6 C5 119.3(5) yes . .
P1 C7 C8 124.8(3) yes . .
P1 C7 C12 118.6(4) yes . .
C8 C7 C12 116.6(5) yes . .
C7 C8 C9 121.2(4) yes . .
C8 C9 C10 121.4(5) yes . .
C9 C10 C11 118.1(6) yes . .
C10 C11 C12 119.7(5) yes . .
C7 C12 C11 122.9(5) yes . .
P1 C13 C14 124.1(4) yes . .
P1 C13 C18 117.6(4) yes . .
C14 C13 C18 118.2(5) yes . .
C13 C14 C15 120.0(5) yes . .
C14 C15 C16 121.2(6) yes . .
C15 C16 C17 119.6(7) yes . .
C16 C17 C18 119.9(8) yes . .
C13 C18 C17 121.0(7) yes . .
N1 C19 N2 121.2(4) yes . .
N2 C20 C21 119.1(4) yes . .
N2 C20 C25 123.4(4) yes . .
C21 C20 C25 117.3(4) yes . .
C20 C21 C22 122.5(4) yes . .
C21 C22 C23 120.7(5) yes . .
C22 C23 C24 120.5(4) yes . .
C23 C24 C25 119.7(4) yes . .
C23 C24 C26 122.7(5) yes . .
C25 C24 C26 117.6(5) yes . .
N3 C25 C20 119.4(4) yes . .
N3 C25 C24 121.5(4) yes . .
C20 C25 C24 119.1(4) yes . .
C24 C26 C27 120.3(5) yes . .
C26 C27 C28 118.5(5) yes . .
N3 C28 C27 124.3(5) yes . .
N4 C29 C30 125.9(3) yes . .
N4 C29 C34 116.2(3) yes . .
C30 C29 C34 117.9(4) yes . .
C29 C30 C31 120.5(4) yes . .
C30 C31 C32 121.2(4) yes . .
C31 C32 C33 119.5(4) yes . .
C32 C33 C34 120.8(4) yes . .
P2 C34 C29 115.5(3) yes . .
P2 C34 C33 124.5(3) yes . .
C29 C34 C33 120.1(4) yes . .
P2 C35 C36 121.4(4) yes . .
P2 C35 C40 119.8(4) yes . .
C36 C35 C40 118.5(5) yes . .
C35 C36 C37 119.4(5) yes . .
C36 C37 C38 120.2(6) yes . .
C37 C38 C39 120.8(7) yes . .
C38 C39 C40 120.1(6) yes . .
C35 C40 C39 121.0(5) yes . .
P2 C41 C42 118.2(3) yes . .
P2 C41 C46 123.6(3) yes . .
C42 C41 C46 118.1(4) yes . .
C41 C42 C43 120.9(5) yes . .
C42 C43 C44 119.5(5) yes . .
C43 C44 C45 120.2(5) yes . .
C44 C45 C46 120.3(5) yes . .
C41 C46 C45 121.0(5) yes . .
N4 C47 N5 121.8(4) yes . .
N5 C48 C49 117.4(5) yes . .
N5 C48 C53 123.0(5) yes . .
C49 C48 C53 119.6(5) yes . .
C48 C49 C50 121.5(6) yes . .
C49 C50 C51 119.2(7) yes . .
C50 C51 C52 122.5(6) yes . .
C51 C52 C53 118.5(6) yes . .
C51 C52 C54 124.3(6) yes . .
C53 C52 C54 117.2(7) yes . .
N6 C53 C48 119.3(4) yes . .
N6 C53 C52 121.9(6) yes . .
C48 C53 C52 118.7(6) yes . .
C52 C54 C55 121.1(7) yes . .
C54 C55 C56 117.8(7) yes . .
N6 C56 C55 123.9(7) yes . .
O1 C59 O1 49.9(11) yes . 3_466
O1 C59 C60 104.3(15) yes . .
O1 C59 C61 55(2) yes . 3_466
O1 C59 C62 136.2(19) yes . 3_466
O1 C59 C60 110.4(15) yes 3_466 .
O1 C59 C61 77(3) yes 3_466 3_466
O1 C59 C62 97.2(17) yes 3_466 3_466
C60 C59 C61 49(2) yes . 3_466
C60 C59 C62 55.7(13) yes . 3_466
C61 C59 C62 94(3) yes 3_466 3_466
C59 C60 C61 23.9(14) yes . 3_466
C59 C60 C62 55.2(13) yes . 3_466
C61 C60 C62 73.2(16) yes 3_466 3_466
O1 C61 O1 53.9(12) yes . 3_466
O1 C61 C59 77(3) yes . 3_466
O1 C61 C60 134(2) yes . 3_466
O1 C61 C62 89.3(15) yes . .
O1 C61 C59 98(3) yes 3_466 3_466
O1 C61 C60 155(3) yes 3_466 3_466
O1 C61 C62 142.2(19) yes 3_466 .
C59 C61 C60 107(3) yes 3_466 3_466
C59 C61 C62 61(3) yes 3_466 .
C60 C61 C62 57.7(14) yes 3_466 .
C59 C62 C60 69.2(15) yes 3_466 3_466
C59 C62 C61 25.0(13) yes 3_466 .
C60 C62 C61 49.0(13) yes 3_466 .
C1 C2 H2 120.307 no . .
C3 C2 H2 120.307 no . .
C2 C3 H3 119.152 no . .
C4 C3 H3 119.160 no . .
C3 C4 H4 120.290 no . .
C5 C4 H4 120.289 no . .
C4 C5 H5 119.441 no . .
C6 C5 H5 119.457 no . .
C7 C8 H8 119.378 no . .
C9 C8 H8 119.400 no . .
C8 C9 H9 119.321 no . .
C10 C9 H9 119.308 no . .
C9 C10 H10 120.921 no . .
C11 C10 H10 120.949 no . .
C10 C11 H11 120.171 no . .
C12 C11 H11 120.173 no . .
C7 C12 H12 118.528 no . .
C11 C12 H12 118.530 no . .
C13 C14 H14 119.965 no . .
C15 C14 H14 119.985 no . .
C14 C15 H15 119.390 no . .
C16 C15 H15 119.383 no . .
C15 C16 H16 120.191 no . .
C17 C16 H16 120.195 no . .
C16 C17 H17 120.074 no . .
C18 C17 H17 120.076 no . .
C13 C18 H18 119.525 no . .
C17 C18 H18 119.521 no . .
N1 C19 H19 119.387 no . .
N2 C19 H19 119.394 no . .
C20 C21 H21 118.746 no . .
C22 C21 H21 118.742 no . .
C21 C22 H22 119.652 no . .
C23 C22 H22 119.645 no . .
C22 C23 H23 119.756 no . .
C24 C23 H23 119.758 no . .
C24 C26 H26 119.848 no . .
C27 C26 H26 119.864 no . .
C26 C27 H27 120.767 no . .
C28 C27 H27 120.781 no . .
N3 C28 H28 117.863 no . .
C27 C28 H28 117.859 no . .
C29 C30 H30 119.746 no . .
C31 C30 H30 119.744 no . .
C30 C31 H31 119.410 no . .
C32 C31 H31 119.416 no . .
C31 C32 H32 120.248 no . .
C33 C32 H32 120.264 no . .
C32 C33 H33 119.625 no . .
C34 C33 H33 119.618 no . .
C35 C36 H36 120.305 no . .
C37 C36 H36 120.303 no . .
C36 C37 H37 119.908 no . .
C38 C37 H37 119.912 no . .
C37 C38 H38 119.598 no . .
C39 C38 H38 119.609 no . .
C38 C39 H39 119.949 no . .
C40 C39 H39 119.955 no . .
C35 C40 H40 119.510 no . .
C39 C40 H40 119.509 no . .
C41 C42 H42 119.575 no . .
C43 C42 H42 119.563 no . .
C42 C43 H43 120.251 no . .
C44 C43 H43 120.251 no . .
C43 C44 H44 119.889 no . .
C45 C44 H44 119.903 no . .
C44 C45 H45 119.842 no . .
C46 C45 H45 119.834 no . .
C41 C46 H46 119.524 no . .
C45 C46 H46 119.523 no . .
N4 C47 H47 119.075 no . .
N5 C47 H47 119.085 no . .
C48 C49 H49 119.249 no . .
C50 C49 H49 119.236 no . .
C49 C50 H50 120.402 no . .
C51 C50 H50 120.390 no . .
C50 C51 H51 118.758 no . .
C52 C51 H51 118.762 no . .
C52 C54 H54 119.451 no . .
C55 C54 H54 119.454 no . .
C54 C55 H55 121.106 no . .
C56 C55 H55 121.105 no . .
N6 C56 H56 118.076 no . .
C55 C56 H56 118.063 no . .
Pd1 C57 H57A 109.466 no . .
Pd1 C57 H57B 109.470 no . .
Pd1 C57 H57C 109.466 no . .
H57A C57 H57B 109.471 no . .
H57A C57 H57C 109.477 no . .
H57B C57 H57C 109.478 no . .
Pd2 C58 H58A 109.465 no . .
Pd2 C58 H58B 109.471 no . .
Pd2 C58 H58C 109.469 no . .
H58A C58 H58B 109.476 no . .
H58A C58 H58C 109.475 no . .
H58B C58 H58C 109.471 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 P1 2.2075(11) yes .
Pd1 N1 2.132(4) yes .
Pd1 N5 2.136(3) yes .
Pd1 C57 2.036(5) yes .
Pd2 P2 2.1988(10) yes .
Pd2 N2 2.163(3) yes .
Pd2 N4 2.123(3) yes .
Pd2 C58 2.042(4) yes .
P1 C6 1.802(5) yes .
P1 C7 1.802(5) yes .
P1 C13 1.818(5) yes .
P2 C34 1.815(4) yes .
P2 C35 1.823(5) yes .
P2 C41 1.815(4) yes .
O1 O1 1.20(3) yes 3_466
O1 C59 1.43(3) yes .
O1 C59 1.43(3) yes 3_466
O1 C61 1.43(3) yes .
O1 C61 1.19(3) yes 3_466
N1 C1 1.415(5) yes .
N1 C19 1.322(5) yes .
N2 C19 1.315(5) yes .
N2 C20 1.404(5) yes .
N3 C25 1.362(6) yes .
N3 C28 1.323(6) yes .
N4 C29 1.408(5) yes .
N4 C47 1.318(5) yes .
N5 C47 1.305(5) yes .
N5 C48 1.415(5) yes .
N6 C53 1.360(8) yes .
N6 C56 1.310(9) yes .
C1 C2 1.393(7) yes .
C1 C6 1.403(6) yes .
C2 C3 1.389(8) yes .
C3 C4 1.361(8) yes .
C4 C5 1.367(9) yes .
C5 C6 1.396(6) yes .
C7 C8 1.385(6) yes .
C7 C12 1.385(6) yes .
C8 C9 1.386(8) yes .
C9 C10 1.385(8) yes .
C10 C11 1.385(8) yes .
C11 C12 1.386(9) yes .
C13 C14 1.365(8) yes .
C13 C18 1.391(9) yes .
C14 C15 1.394(8) yes .
C15 C16 1.338(10) yes .
C16 C17 1.376(12) yes .
C17 C18 1.371(10) yes .
C20 C21 1.381(6) yes .
C20 C25 1.443(5) yes .
C21 C22 1.396(6) yes .
C22 C23 1.345(7) yes .
C23 C24 1.406(7) yes .
C24 C25 1.424(6) yes .
C24 C26 1.405(6) yes .
C26 C27 1.350(9) yes .
C27 C28 1.398(8) yes .
C29 C30 1.407(5) yes .
C29 C34 1.407(5) yes .
C30 C31 1.378(6) yes .
C31 C32 1.378(6) yes .
C32 C33 1.374(7) yes .
C33 C34 1.398(6) yes .
C35 C36 1.377(7) yes .
C35 C40 1.403(6) yes .
C36 C37 1.407(8) yes .
C37 C38 1.375(9) yes .
C38 C39 1.342(10) yes .
C39 C40 1.378(8) yes .
C41 C42 1.366(6) yes .
C41 C46 1.387(6) yes .
C42 C43 1.391(7) yes .
C43 C44 1.373(8) yes .
C44 C45 1.350(8) yes .
C45 C46 1.373(7) yes .
C48 C49 1.380(8) yes .
C48 C53 1.419(8) yes .
C49 C50 1.404(8) yes .
C50 C51 1.355(11) yes .
C51 C52 1.400(11) yes .
C52 C53 1.437(8) yes .
C52 C54 1.384(11) yes .
C54 C55 1.360(13) yes .
C55 C56 1.421(9) yes .
C59 C60 1.51(3) yes .
C59 C61 0.64(3) yes 3_466
C59 C62 1.33(3) yes 3_466
C60 C61 1.19(3) yes 3_466
C60 C62 1.34(3) yes 3_466
C61 C62 1.51(3) yes .
C2 H2 0.930 no .
C3 H3 0.930 no .
C4 H4 0.930 no .
C5 H5 0.930 no .
C8 H8 0.930 no .
C9 H9 0.930 no .
C10 H10 0.930 no .
C11 H11 0.930 no .
C12 H12 0.930 no .
C14 H14 0.930 no .
C15 H15 0.930 no .
C16 H16 0.930 no .
C17 H17 0.930 no .
C18 H18 0.930 no .
C19 H19 0.930 no .
C21 H21 0.930 no .
C22 H22 0.930 no .
C23 H23 0.930 no .
C26 H26 0.930 no .
C27 H27 0.930 no .
C28 H28 0.930 no .
C30 H30 0.930 no .
C31 H31 0.930 no .
C32 H32 0.930 no .
C33 H33 0.930 no .
C36 H36 0.930 no .
C37 H37 0.930 no .
C38 H38 0.930 no .
C39 H39 0.930 no .
C40 H40 0.930 no .
C42 H42 0.930 no .
C43 H43 0.930 no .
C44 H44 0.930 no .
C45 H45 0.930 no .
C46 H46 0.930 no .
C47 H47 0.930 no .
C49 H49 0.930 no .
C50 H50 0.930 no .
C51 H51 0.930 no .
C54 H54 0.930 no .
C55 H55 0.930 no .
C56 H56 0.930 no .
C57 H57A 0.960 no .
C57 H57B 0.960 no .
C57 H57C 0.960 no .
C58 H58A 0.960 no .
C58 H58B 0.960 no .
C58 H58C 0.960 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 Pd2 3.0522(4) no .
Pd1 N2 3.304(3) no .
Pd1 N4 3.373(3) no .
Pd1 C49 3.429(6) no .
Pd2 N1 3.308(3) no .
Pd2 N5 3.251(3) no .
Pd2 C21 3.133(4) no .
N1 C20 3.566(5) no .
N1 C49 3.489(7) no .
N2 N3 2.883(5) no .
N2 N5 3.186(5) no .
N2 C1 3.585(5) no .
N2 C47 3.395(5) no .
N3 C19 2.726(5) no .
N3 C26 2.788(6) no .
N4 C48 3.566(5) no .
N5 N6 2.855(6) no .
N5 C19 3.466(6) no .
N5 C29 3.580(5) no .
N6 C47 2.935(6) no .
N6 C54 2.788(8) no .
C1 C4 2.788(7) no .
C2 C5 2.763(7) no .
C2 C19 2.920(6) no .
C3 C6 2.757(8) no .
C5 C7 3.243(8) no .
C5 C14 3.582(7) no .
C6 C12 3.468(8) no .
C6 C14 3.172(7) no .
C6 C19 3.577(6) no .
C7 C10 2.825(7) no .
C7 C18 3.363(8) no .
C7 C57 3.468(6) no .
C8 C11 2.760(8) no .
C8 C13 3.065(7) no .
C8 C18 3.316(9) no .
C9 C12 2.725(8) no .
C12 C57 3.476(8) no .
C13 C16 2.772(8) no .
C14 C17 2.741(10) no .
C15 C18 2.721(10) no .
C18 C42 3.571(9) no .
C19 C21 3.552(6) no .
C19 C25 2.918(5) no .
C19 C58 3.376(6) no .
C20 C23 2.825(6) no .
C21 C24 2.771(6) no .
C22 C25 2.796(6) no .
C24 C28 2.724(7) no .
C25 C27 2.747(6) no .
C29 C32 2.806(6) no .
C30 C33 2.768(6) no .
C30 C47 2.940(5) no .
C31 C34 2.767(6) no .
C33 C35 3.258(7) no .
C33 C40 3.216(8) no .
C34 C40 3.155(7) no .
C34 C46 3.545(6) no .
C34 C47 3.599(5) no .
C35 C38 2.774(8) no .
C35 C46 3.288(7) no .
C35 C58 3.474(7) no .
C36 C39 2.770(8) no .
C36 C41 3.213(7) no .
C36 C46 3.349(8) no .
C37 C40 2.737(8) no .
C41 C44 2.768(6) no .
C42 C45 2.738(7) no .
C42 C57 3.598(7) no .
C43 C46 2.734(8) no .
C47 C49 3.415(6) no .
C47 C53 3.004(6) no .
C47 C57 3.476(6) no .
C48 C51 2.787(8) no .
C48 C56 3.588(9) no .
C48 C57 3.520(6) no .
C49 C52 2.792(9) no .
C50 C53 2.815(10) no .
C52 C56 2.738(11) no .
C53 C55 2.745(10) no .
C59 C60 3.40(3) no 3_466
C59 C62 3.41(3) no .
C60 C61 3.43(3) no .
C61 C62 3.24(3) no 3_466
N3 C31 3.499(6) no 3_556
C2 C60 3.463(17) no 3_466
C11 C62 3.14(3) no 1_655
C14 C38 3.583(10) no 2_556
C15 C39 3.445(10) no 2_556
C20 C44 3.463(7) no 1_455
C22 C56 3.586(8) no 3_556
C25 C31 3.448(6) no 3_556
C25 C44 3.497(7) no 1_455
C26 C26 3.438(7) no 3_456
C26 C29 3.539(6) no 1_455
C29 C26 3.539(6) no 1_655
C31 N3 3.499(6) no 3_556
C31 C25 3.448(6) no 3_556
C31 C47 3.568(5) no 3_556
C38 C14 3.583(10) no 2_546
C39 C15 3.445(10) no 2_546
C44 C20 3.463(7) no 1_655
C44 C25 3.497(7) no 1_655
C47 C31 3.568(5) no 3_556
C50 C51 3.555(10) no 3_566
C50 C52 3.522(9) no 3_566
C51 C50 3.555(10) no 3_566
C51 C51 3.339(10) no 3_566
C51 C52 3.599(9) no 3_566
C52 C50 3.522(9) no 3_566
C52 C51 3.599(9) no 3_566
C56 C22 3.586(8) no 3_556
C60 C2 3.463(17) no 3_466
C62 C11 3.14(3) no 1_455
Pd1 H12 3.2848 no .
Pd1 H42 3.2905 no .
Pd1 H49 3.2207 no .
Pd2 H21 2.5687 no .
Pd2 H42 3.0990 no .
P1 H5 2.9729 no .
P1 H8 2.9461 no .
P1 H12 2.7994 no .
P1 H14 2.9338 no .
P1 H18 2.8082 no .
P1 H57A 2.9160 no .
P1 H57B 3.5627 no .
P2 H21 3.5075 no .
P2 H33 2.9658 no .
P2 H36 2.8969 no .
P2 H40 2.8737 no .
P2 H42 2.7980 no .
P2 H46 2.9347 no .
P2 H58B 2.9467 no .
P2 H58C 3.4369 no .
N1 H2 2.6996 no .
N1 H49 2.7637 no .
N1 H58A 3.0213 no .
N2 H21 2.5453 no .
N2 H49 3.4403 no .
N2 H58A 2.8614 no .
N2 H58C 3.0902 no .
N3 H2 3.3870 no .
N3 H19 2.2901 no .
N3 H27 3.2306 no .
N3 H49 3.2585 no .
N4 H21 3.4178 no .
N4 H30 2.7156 no .
N4 H57C 3.2424 no .
N5 H49 2.5264 no .
N5 H57B 2.9933 no .
N5 H57C 2.8123 no .
N6 H47 2.5681 no .
N6 H55 3.2368 no .
N6 H57B 3.1348 no .
N6 H57C 3.3641 no .
C1 H3 3.2378 no .
C1 H5 3.2532 no .
C1 H14 3.4749 no .
C1 H19 2.5243 no .
C1 H49 3.2966 no .
C2 H4 3.2397 no .
C2 H19 2.6034 no .
C3 H5 3.1931 no .
C4 H2 3.2359 no .
C5 H3 3.1922 no .
C5 H14 2.9438 no .
C6 H2 3.2538 no .
C6 H4 3.2455 no .
C6 H12 3.3367 no .
C6 H14 2.7220 no .
C7 H5 2.9068 no .
C7 H9 3.2453 no .
C7 H11 3.2647 no .
C7 H18 3.2295 no .
C7 H57A 2.9826 no .
C7 H57B 3.5695 no .
C8 H5 3.2812 no .
C8 H10 3.2564 no .
C8 H12 3.1978 no .
C8 H18 3.2872 no .
C9 H11 3.2214 no .
C10 H8 3.2469 no .
C10 H12 3.2263 no .
C11 H9 3.2165 no .
C12 H5 3.4935 no .
C12 H8 3.2025 no .
C12 H10 3.2409 no .
C12 H57A 3.2055 no .
C12 H57B 3.1952 no .
C13 H5 3.5887 no .
C13 H8 2.6069 no .
C13 H15 3.2235 no .
C13 H17 3.2408 no .
C13 H58A 3.5043 no .
C14 H5 3.5199 no .
C14 H8 3.2118 no .
C14 H16 3.2216 no .
C14 H18 3.2046 no .
C14 H58A 3.5591 no .
C15 H17 3.1840 no .
C16 H14 3.2123 no .
C16 H18 3.2146 no .
C17 H8 3.4884 no .
C17 H15 3.1860 no .
C18 H8 2.7712 no .
C18 H14 3.2108 no .
C18 H16 3.2177 no .
C18 H42 3.0817 no .
C18 H43 3.4076 no .
C18 H57A 3.5023 no .
C19 H2 2.7076 no .
C19 H49 2.9491 no .
C19 H58A 2.9125 no .
C20 H19 2.5019 no .
C20 H22 3.2622 no .
C20 H58C 3.5175 no .
C21 H23 3.2214 no .
C21 H58C 3.3202 no .
C23 H21 3.2076 no .
C23 H26 2.6539 no .
C24 H22 3.2284 no .
C24 H27 3.2355 no .
C25 H19 2.6687 no .
C25 H21 3.2551 no .
C25 H23 3.2872 no .
C25 H26 3.2661 no .
C25 H28 3.1367 no .
C26 H23 2.6529 no .
C26 H28 3.1879 no .
C28 H19 3.3939 no .
C28 H26 3.2074 no .
C29 H31 3.2538 no .
C29 H33 3.2670 no .
C29 H47 2.5399 no .
C30 H32 3.2370 no .
C30 H47 2.6186 no .
C31 H33 3.2158 no .
C32 H30 3.2338 no .
C33 H31 3.2140 no .
C33 H40 2.7980 no .
C33 H46 3.3211 no .
C34 H30 3.2555 no .
C34 H32 3.2494 no .
C34 H40 2.7486 no .
C34 H46 3.4373 no .
C35 H33 2.9412 no .
C35 H37 3.2414 no .
C35 H39 3.2577 no .
C35 H46 2.9609 no .
C35 H58B 3.1730 no .
C35 H58C 3.3742 no .
C36 H38 3.2502 no .
C36 H40 3.2275 no .
C36 H46 3.0541 no .
C36 H58B 3.1535 no .
C37 H39 3.2015 no .
C38 H36 3.2498 no .
C38 H40 3.1901 no .
C39 H37 3.1966 no .
C40 H21 3.3474 no .
C40 H33 2.9306 no .
C40 H36 3.2362 no .
C40 H38 3.1964 no .
C41 H33 3.5211 no .
C41 H36 2.8376 no .
C41 H43 3.2343 no .
C41 H45 3.2377 no .
C42 H18 2.9618 no .
C42 H44 3.2288 no .
C42 H46 3.2022 no .
C42 H57A 3.3460 no .
C42 H57C 3.1448 no .
C43 H18 3.0057 no .
C43 H45 3.1999 no .
C43 H57A 3.5325 no .
C44 H42 3.2244 no .
C44 H46 3.1957 no .
C45 H43 3.1990 no .
C46 H33 3.3500 no .
C46 H36 2.9762 no .
C46 H42 3.2056 no .
C46 H44 3.2014 no .
C47 H30 2.7143 no .
C47 H49 3.5705 no .
C47 H57C 3.0513 no .
C48 H47 2.4694 no .
C48 H50 3.2641 no .
C48 H57B 3.2497 no .
C49 H51 3.2173 no .
C51 H49 3.2130 no .
C51 H54 2.6536 no .
C52 H50 3.2516 no .
C52 H55 3.2332 no .
C53 H47 2.7628 no .
C53 H49 3.2575 no .
C53 H51 3.2756 no .
C53 H54 3.2549 no .
C53 H56 3.1288 no .
C53 H57B 3.3435 no .
C54 H51 2.6482 no .
C54 H56 3.2109 no .
C56 H54 3.2285 no .
C57 H12 3.1736 no .
C57 H18 3.4731 no .
C57 H42 2.8823 no .
C58 H21 3.1926 no .
H2 H3 2.3118 no .
H2 H19 2.1565 no .
H2 H49 3.4369 no .
H3 H4 2.2836 no .
H4 H5 2.2932 no .
H5 H8 3.4032 no .
H5 H14 2.9892 no .
H8 H9 2.2978 no .
H8 H18 2.9431 no .
H9 H10 2.3183 no .
H10 H11 2.3311 no .
H11 H12 2.2980 no .
H12 H57A 3.1700 no .
H12 H57B 2.7661 no .
H14 H15 2.3157 no .
H15 H16 2.2623 no .
H16 H17 2.3106 no .
H17 H18 2.2958 no .
H17 H43 3.4315 no .
H18 H42 2.4825 no .
H18 H43 2.5839 no .
H18 H57A 2.7362 no .
H19 H49 3.2494 no .
H19 H58A 3.4050 no .
H21 H22 2.3036 no .
H21 H40 2.9000 no .
H21 H58C 2.7792 no .
H22 H23 2.2666 no .
H22 H40 3.5787 no .
H23 H26 2.5039 no .
H26 H27 2.2888 no .
H27 H28 2.3086 no .
H30 H31 2.2961 no .
H30 H47 2.1327 no .
H31 H32 2.3033 no .
H32 H33 2.3025 no .
H33 H40 2.7436 no .
H33 H46 2.7510 no .
H36 H37 2.3401 no .
H36 H46 2.8994 no .
H36 H58B 2.9353 no .
H37 H38 2.2987 no .
H38 H39 2.2655 no .
H39 H40 2.3011 no .
H42 H43 2.3185 no .
H42 H57A 2.6837 no .
H42 H57C 2.5713 no .
H42 H58B 3.4170 no .
H43 H44 2.3052 no .
H43 H57A 3.0599 no .
H43 H57C 3.5353 no .
H44 H45 2.2762 no .
H45 H46 2.2941 no .
H47 H57C 3.5834 no .
H49 H50 2.3287 no .
H50 H51 2.2728 no .
H51 H54 2.5035 no .
H54 H55 2.2978 no .
H55 H56 2.3394 no .
O1 H28 3.3310 no 3_466
O1 H50 3.5065 no .
O1 H50 3.0494 no 3_466
O1 H56 3.5373 no 3_566
N2 H31 3.3603 no 3_556
N2 H44 3.3679 no 1_455
N3 H31 2.7521 no 3_556
N4 H27 3.4634 no 1_655
N4 H30 3.5207 no 3_556
N5 H31 3.3051 no 3_556
N6 H22 3.5220 no 3_556
N6 H27 2.7769 no 1_655
C1 H37 3.3281 no 2_556
C1 H54 3.5390 no 3_566
C2 H37 2.9544 no 2_556
C3 H36 3.5386 no 2_556
C3 H37 3.1826 no 2_556
C3 H55 3.2308 no 3_566
C4 H36 3.5987 no 2_556
C4 H39 3.5527 no 1_565
C4 H54 3.5547 no 3_566
C4 H55 3.4144 no 3_566
C4 H58B 3.2545 no 2_556
C5 H39 3.2296 no 1_565
C5 H54 3.3975 no 3_566
C5 H58B 3.5606 no 2_556
C5 H58C 3.5905 no 2_556
C6 H54 3.3781 no 3_566
C9 H3 3.5283 no 1_655
C9 H17 2.8986 no 2_656
C10 H16 3.4270 no 2_656
C10 H17 3.0315 no 2_656
C10 H33 3.4527 no 1_565
C11 H33 3.4524 no 1_565
C11 H39 3.5564 no 1_565
C11 H51 3.2398 no 3_566
C12 H51 2.8574 no 3_566
C12 H54 3.4232 no 3_566
C14 H45 3.1711 no 2_656
C15 H4 3.2407 no 2_546
C15 H22 3.5513 no 2_556
C15 H39 3.3272 no 2_556
C15 H45 2.8418 no 2_656
C16 H4 2.9786 no 2_546
C16 H10 3.2201 no 2_646
C16 H45 2.9871 no 2_656
C16 H46 3.2828 no 2_656
C17 H4 3.5845 no 2_546
C17 H9 3.0210 no 2_646
C17 H10 3.1740 no 2_646
C17 H45 3.3882 no 2_656
C17 H46 3.2818 no 2_656
C19 H44 3.1562 no 1_455
C20 H31 3.0411 no 3_556
C20 H44 3.2708 no 1_455
C20 H45 3.5995 no 1_455
C21 H15 3.5623 no 2_546
C21 H30 3.5789 no 3_556
C21 H45 3.2904 no 1_455
C22 H15 3.3932 no 2_546
C22 H45 3.3366 no 1_455
C22 H56 3.2518 no 3_556
C23 H27 3.5045 no 3_456
C23 H56 3.2440 no 3_556
C24 H26 3.4243 no 3_456
C24 H31 3.4308 no 3_556
C25 H31 2.7558 no 3_556
C26 H26 3.1827 no 3_456
C27 H23 3.4087 no 3_456
C27 H56 3.4186 no 1_455
C27 H57C 2.9215 no 1_455
C28 H31 3.3888 no 3_556
C28 H57C 2.9871 no 1_455
C29 H26 2.9494 no 1_655
C29 H27 3.4502 no 1_655
C29 H30 3.4725 no 3_556
C30 H26 2.8525 no 1_655
C30 H27 3.5461 no 1_655
C30 H30 3.0771 no 3_556
C30 H47 3.2232 no 3_556
C31 H26 2.9209 no 1_655
C31 H47 3.2561 no 3_556
C32 H11 3.5175 no 1_545
C32 H23 3.4165 no 1_655
C32 H26 3.0311 no 1_655
C33 H11 3.4643 no 1_545
C33 H23 3.3845 no 1_655
C33 H26 3.0886 no 1_655
C34 H26 3.0663 no 1_655
C37 H14 3.2590 no 2_546
C38 H5 3.4565 no 1_545
C38 H14 3.0739 no 2_546
C38 H15 3.4480 no 2_546
C38 H44 3.4496 no 2_646
C38 H58A 3.5362 no 2_546
C39 H5 3.3625 no 1_545
C39 H14 3.3480 no 2_546
C39 H15 2.8216 no 2_546
C40 H15 3.1552 no 2_546
C43 H9 3.3906 no 2_646
C43 H19 3.3125 no 1_655
C43 H37 3.5262 no 2_656
C44 H8 3.2546 no 2_646
C44 H9 3.2920 no 2_646
C44 H19 3.1403 no 1_655
C44 H38 3.5622 no 2_656
C45 H8 2.9147 no 2_646
C46 H8 3.5637 no 2_646
C47 H27 3.2134 no 1_655
C47 H30 3.4134 no 3_556
C47 H31 3.1773 no 3_556
C48 H31 3.3055 no 3_556
C49 H31 3.2174 no 3_556
C49 H32 3.4436 no 3_556
C50 H32 3.3749 no 3_556
C50 H51 3.5556 no 3_566
C51 H11 3.2026 no 3_566
C51 H12 2.8812 no 3_566
C51 H51 3.5167 no 3_566
C52 H12 3.5242 no 3_566
C52 H50 3.4668 no 3_566
C52 H51 3.5946 no 3_566
C54 H12 3.4386 no 3_566
C54 H50 3.3468 no 3_566
C55 H22 3.3179 no 3_556
C56 H22 2.9103 no 3_556
C56 H23 3.4636 no 3_556
C56 H27 3.1847 no 1_655
C57 H27 3.5607 no 1_655
C57 H28 3.3623 no 1_655
C58 H4 3.4900 no 2_546
C58 H5 3.5275 no 2_546
C58 H38 3.4952 no 2_556
C59 H28 3.4119 no 3_466
C59 H50 2.9345 no .
C59 H57B 3.2015 no 3_566
C60 H2 2.9829 no 3_466
C60 H3 3.2490 no 3_466
C60 H28 3.1491 no 3_466
C60 H50 3.5425 no 3_466
C60 H55 3.2047 no 1_455
C60 H57B 3.4348 no 3_566
C61 H28 3.1324 no .
C61 H50 3.3383 no .
C61 H50 3.5273 no 3_466
C61 H57B 3.5002 no 1_455
C62 H11 2.8690 no 1_455
C62 H50 3.4189 no 3_466
C62 H55 3.2061 no 3_566
C62 H57B 3.5872 no 1_455
H2 C60 2.9829 no 3_466
H2 H37 3.1106 no 2_556
H2 H43 3.2401 no 1_455
H3 C9 3.5283 no 1_455
H3 C60 3.2490 no 3_466
H3 H9 3.5533 no 1_455
H3 H16 3.5739 no 2_556
H3 H36 3.5040 no 2_556
H3 H37 3.4620 no 2_556
H3 H55 3.1973 no 3_566
H4 C15 3.2407 no 2_556
H4 C16 2.9786 no 2_556
H4 C17 3.5845 no 2_556
H4 C58 3.4900 no 2_556
H4 H15 3.3644 no 2_556
H4 H16 2.9066 no 2_556
H4 H36 3.5888 no 2_556
H4 H39 3.3228 no 1_565
H4 H55 3.5290 no 3_566
H4 H58A 3.5454 no 2_556
H4 H58B 2.7855 no 2_556
H5 C38 3.4565 no 1_565
H5 C39 3.3625 no 1_565
H5 C58 3.5275 no 2_556
H5 H38 2.8845 no 1_565
H5 H39 2.6933 no 1_565
H5 H58A 3.4936 no 2_556
H5 H58B 3.3587 no 2_556
H5 H58C 3.1587 no 2_556
H8 C44 3.2546 no 2_656
H8 C45 2.9147 no 2_656
H8 C46 3.5637 no 2_656
H8 H44 3.3208 no 2_656
H8 H45 2.7556 no 2_656
H9 C17 3.0210 no 2_656
H9 C43 3.3906 no 2_656
H9 C44 3.2920 no 2_656
H9 H3 3.5533 no 1_655
H9 H17 2.2413 no 2_656
H9 H44 3.4914 no 2_656
H10 C16 3.2201 no 2_656
H10 C17 3.1740 no 2_656
H10 H16 2.6426 no 2_656
H10 H17 2.5420 no 2_656
H10 H33 2.9418 no 1_565
H10 H46 3.3947 no 1_565
H11 C32 3.5175 no 1_565
H11 C33 3.4643 no 1_565
H11 C51 3.2026 no 3_566
H11 C62 2.8690 no 1_655
H11 H32 3.0194 no 1_565
H11 H33 2.9109 no 1_565
H11 H51 2.8649 no 3_566
H12 C51 2.8812 no 3_566
H12 C52 3.5242 no 3_566
H12 C54 3.4386 no 3_566
H12 H51 2.0580 no 3_566
H12 H54 2.7942 no 3_566
H14 C37 3.2590 no 2_556
H14 C38 3.0739 no 2_556
H14 C39 3.3480 no 2_556
H14 H37 3.5699 no 2_556
H14 H38 3.2916 no 2_556
H14 H45 3.5783 no 2_656
H14 H58C 3.0913 no 2_556
H15 C21 3.5623 no 2_556
H15 C22 3.3932 no 2_556
H15 C38 3.4480 no 2_556
H15 C39 2.8216 no 2_556
H15 C40 3.1552 no 2_556
H15 H4 3.3644 no 2_546
H15 H21 3.2154 no 2_556
H15 H22 2.9035 no 2_556
H15 H39 2.6994 no 2_556
H15 H40 3.2313 no 2_556
H15 H45 3.0958 no 2_656
H16 C10 3.4270 no 2_646
H16 H3 3.5739 no 2_546
H16 H4 2.9066 no 2_546
H16 H10 2.6426 no 2_646
H16 H22 3.3078 no 2_556
H16 H45 3.3416 no 2_656
H16 H46 3.2463 no 2_656
H16 H55 3.3455 no 4_555
H17 C9 2.8986 no 2_646
H17 C10 3.0315 no 2_646
H17 H9 2.2413 no 2_646
H17 H10 2.5420 no 2_646
H17 H46 3.2001 no 2_656
H19 C43 3.3125 no 1_455
H19 C44 3.1403 no 1_455
H19 H37 3.4846 no 2_556
H19 H43 3.0248 no 1_455
H19 H44 2.7127 no 1_455
H21 H15 3.2154 no 2_546
H21 H45 3.5600 no 1_455
H22 N6 3.5220 no 3_556
H22 C15 3.5513 no 2_546
H22 C55 3.3179 no 3_556
H22 C56 2.9103 no 3_556
H22 H15 2.9035 no 2_546
H22 H16 3.3078 no 2_546
H22 H55 3.3938 no 3_556
H22 H56 2.7023 no 3_556
H23 C27 3.4087 no 3_456
H23 C32 3.4165 no 1_455
H23 C33 3.3845 no 1_455
H23 C56 3.4636 no 3_556
H23 H27 3.1681 no 3_456
H23 H32 3.3986 no 1_455
H23 H33 3.3341 no 1_455
H23 H56 2.6974 no 3_556
H26 C24 3.4243 no 3_456
H26 C26 3.1827 no 3_456
H26 C29 2.9494 no 1_455
H26 C30 2.8525 no 1_455
H26 C31 2.9209 no 1_455
H26 C32 3.0311 no 1_455
H26 C33 3.0886 no 1_455
H26 C34 3.0663 no 1_455
H26 H26 3.1886 no 3_456
H26 H30 3.3119 no 1_455
H26 H31 3.4391 no 1_455
H26 H32 3.5768 no 1_455
H27 N4 3.4634 no 1_455
H27 N6 2.7769 no 1_455
H27 C23 3.5045 no 3_456
H27 C29 3.4502 no 1_455
H27 C30 3.5461 no 1_455
H27 C47 3.2134 no 1_455
H27 C56 3.1847 no 1_455
H27 C57 3.5607 no 1_455
H27 H23 3.1681 no 3_456
H27 H30 3.5052 no 1_455
H27 H47 3.0570 no 1_455
H27 H56 2.8031 no 1_455
H27 H57C 2.7076 no 1_455
H28 O1 3.3310 no 3_466
H28 C57 3.3623 no 1_455
H28 C59 3.4119 no 3_466
H28 C60 3.1491 no 3_466
H28 C61 3.1324 no .
H28 H56 3.2964 no 1_455
H28 H57A 3.5344 no 1_455
H28 H57B 3.2175 no 1_455
H28 H57C 2.8280 no 1_455
H30 N4 3.5207 no 3_556
H30 C21 3.5789 no 3_556
H30 C29 3.4725 no 3_556
H30 C30 3.0771 no 3_556
H30 C47 3.4134 no 3_556
H30 H26 3.3119 no 1_655
H30 H27 3.5052 no 1_655
H30 H30 2.6790 no 3_556
H30 H47 3.0888 no 3_556
H31 N2 3.3603 no 3_556
H31 N3 2.7521 no 3_556
H31 N5 3.3051 no 3_556
H31 C20 3.0411 no 3_556
H31 C24 3.4308 no 3_556
H31 C25 2.7558 no 3_556
H31 C28 3.3888 no 3_556
H31 C47 3.1773 no 3_556
H31 C48 3.3055 no 3_556
H31 C49 3.2174 no 3_556
H31 H26 3.4391 no 1_655
H31 H47 3.1093 no 3_556
H31 H49 3.0789 no 3_556
H32 C49 3.4436 no 3_556
H32 C50 3.3749 no 3_556
H32 H11 3.0194 no 1_545
H32 H23 3.3986 no 1_655
H32 H26 3.5768 no 1_655
H32 H50 3.4998 no 3_556
H33 C10 3.4527 no 1_545
H33 C11 3.4524 no 1_545
H33 H10 2.9418 no 1_545
H33 H11 2.9109 no 1_545
H33 H23 3.3341 no 1_655
H36 C3 3.5386 no 2_546
H36 C4 3.5987 no 2_546
H36 H3 3.5040 no 2_546
H36 H4 3.5888 no 2_546
H37 C1 3.3281 no 2_546
H37 C2 2.9544 no 2_546
H37 C3 3.1826 no 2_546
H37 C43 3.5262 no 2_646
H37 H2 3.1106 no 2_546
H37 H3 3.4620 no 2_546
H37 H14 3.5699 no 2_546
H37 H19 3.4846 no 2_546
H37 H43 2.8647 no 2_646
H37 H44 3.1648 no 2_646
H38 C44 3.5622 no 2_646
H38 C58 3.4952 no 2_546
H38 H5 2.8845 no 1_545
H38 H14 3.2916 no 2_546
H38 H44 2.7798 no 2_646
H38 H58A 2.7498 no 2_546
H38 H58C 3.4797 no 2_546
H39 C4 3.5527 no 1_545
H39 C5 3.2296 no 1_545
H39 C11 3.5564 no 1_545
H39 C15 3.3272 no 2_546
H39 H4 3.3228 no 1_545
H39 H5 2.6933 no 1_545
H39 H15 2.6994 no 2_546
H40 H15 3.2313 no 2_546
H43 H2 3.2401 no 1_655
H43 H19 3.0248 no 1_655
H43 H37 2.8647 no 2_656
H44 N2 3.3679 no 1_655
H44 C19 3.1562 no 1_655
H44 C20 3.2708 no 1_655
H44 C38 3.4496 no 2_656
H44 H8 3.3208 no 2_646
H44 H9 3.4914 no 2_646
H44 H19 2.7127 no 1_655
H44 H37 3.1648 no 2_656
H44 H38 2.7798 no 2_656
H44 H58A 3.2550 no 1_655
H44 H58C 3.2281 no 1_655
H45 C14 3.1711 no 2_646
H45 C15 2.8418 no 2_646
H45 C16 2.9871 no 2_646
H45 C17 3.3882 no 2_646
H45 C20 3.5995 no 1_655
H45 C21 3.2904 no 1_655
H45 C22 3.3366 no 1_655
H45 H8 2.7556 no 2_646
H45 H14 3.5783 no 2_646
H45 H15 3.0958 no 2_646
H45 H16 3.3416 no 2_646
H45 H21 3.5600 no 1_655
H45 H58C 3.5522 no 1_655
H46 C16 3.2828 no 2_646
H46 C17 3.2818 no 2_646
H46 H10 3.3947 no 1_545
H46 H16 3.2463 no 2_646
H46 H17 3.2001 no 2_646
H47 C30 3.2232 no 3_556
H47 C31 3.2561 no 3_556
H47 H27 3.0570 no 1_655
H47 H30 3.0888 no 3_556
H47 H31 3.1093 no 3_556
H49 H31 3.0789 no 3_556
H50 O1 3.5065 no .
H50 O1 3.0494 no 3_466
H50 C52 3.4668 no 3_566
H50 C54 3.3468 no 3_566
H50 C59 2.9345 no .
H50 C60 3.5425 no 3_466
H50 C61 3.3383 no .
H50 C61 3.5273 no 3_466
H50 C62 3.4189 no 3_466
H50 H32 3.4998 no 3_556
H50 H54 3.4833 no 3_566
H51 C11 3.2398 no 3_566
H51 C12 2.8574 no 3_566
H51 C50 3.5556 no 3_566
H51 C51 3.5167 no 3_566
H51 C52 3.5946 no 3_566
H51 H11 2.8649 no 3_566
H51 H12 2.0580 no 3_566
H51 H57B 3.3186 no 3_566
H54 C1 3.5390 no 3_566
H54 C4 3.5547 no 3_566
H54 C5 3.3975 no 3_566
H54 C6 3.3781 no 3_566
H54 C12 3.4232 no 3_566
H54 H12 2.7942 no 3_566
H54 H50 3.4833 no 3_566
H55 C3 3.2308 no 3_566
H55 C4 3.4144 no 3_566
H55 C60 3.2047 no 1_655
H55 C62 3.2061 no 3_566
H55 H3 3.1973 no 3_566
H55 H4 3.5290 no 3_566
H55 H16 3.3455 no 4_554
H55 H22 3.3938 no 3_556
H56 O1 3.5373 no 3_566
H56 C22 3.2518 no 3_556
H56 C23 3.2440 no 3_556
H56 C27 3.4186 no 1_655
H56 H22 2.7023 no 3_556
H56 H23 2.6974 no 3_556
H56 H27 2.8031 no 1_655
H56 H28 3.2964 no 1_655
H57A H28 3.5344 no 1_655
H57B C59 3.2015 no 3_566
H57B C60 3.4348 no 3_566
H57B C61 3.5002 no 1_655
H57B C62 3.5872 no 1_655
H57B H28 3.2175 no 1_655
H57B H51 3.3186 no 3_566
H57C C27 2.9215 no 1_655
H57C C28 2.9871 no 1_655
H57C H27 2.7076 no 1_655
H57C H28 2.8280 no 1_655
H58A C38 3.5362 no 2_556
H58A H4 3.5454 no 2_546
H58A H5 3.4936 no 2_546
H58A H38 2.7498 no 2_556
H58A H44 3.2550 no 1_455
H58B C4 3.2545 no 2_546
H58B C5 3.5606 no 2_546
H58B H4 2.7855 no 2_546
H58B H5 3.3587 no 2_546
H58C C5 3.5905 no 2_546
H58C H5 3.1587 no 2_546
H58C H14 3.0913 no 2_546
H58C H38 3.4797 no 2_556
H58C H44 3.2281 no 1_455
H58C H45 3.5522 no 1_455
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
P1 Pd1 N1 C1 34.61(17) no . . .
P1 Pd1 N1 C19 -152.5(3) no . . .
N1 Pd1 P1 C6 -26.76(9) no . . .
N1 Pd1 P1 C7 -141.23(10) no . . .
N1 Pd1 P1 C13 90.33(11) no . . .
C57 Pd1 P1 C6 149.20(14) no . . .
C57 Pd1 P1 C7 34.73(15) no . . .
C57 Pd1 P1 C13 -93.70(15) no . . .
N1 Pd1 N5 C47 -108.1(3) no . . .
N1 Pd1 N5 C48 86.0(2) no . . .
N5 Pd1 N1 C1 -131.95(19) no . . .
N5 Pd1 N1 C19 41.0(3) no . . .
C57 Pd1 N5 C47 76.8(3) no . . .
C57 Pd1 N5 C48 -89.1(3) no . . .
P2 Pd2 N2 C19 163.20(10) no . . .
P2 Pd2 N2 C20 0.3(5) no . . .
N2 Pd2 P2 C34 59.2(3) no . . .
N2 Pd2 P2 C35 -53.2(3) no . . .
N2 Pd2 P2 C41 176.4(3) no . . .
P2 Pd2 N4 C29 30.67(16) no . . .
P2 Pd2 N4 C47 -157.6(2) no . . .
N4 Pd2 P2 C34 -23.87(9) no . . .
N4 Pd2 P2 C35 -136.28(9) no . . .
N4 Pd2 P2 C41 93.30(10) no . . .
C58 Pd2 P2 C34 155.73(14) no . . .
C58 Pd2 P2 C35 43.32(14) no . . .
C58 Pd2 P2 C41 -87.11(14) no . . .
N2 Pd2 N4 C29 -127.93(18) no . . .
N2 Pd2 N4 C47 43.8(2) no . . .
N4 Pd2 N2 C19 -116.2(3) no . . .
N4 Pd2 N2 C20 80.9(2) no . . .
C58 Pd2 N2 C19 65.6(3) no . . .
C58 Pd2 N2 C20 -97.3(3) no . . .
Pd1 P1 C6 C1 22.2(3) no . . .
Pd1 P1 C6 C5 -155.9(3) no . . .
Pd1 P1 C7 C8 -143.5(3) no . . .
Pd1 P1 C7 C12 37.6(4) no . . .
Pd1 P1 C13 C14 -118.3(3) no . . .
Pd1 P1 C13 C18 65.4(3) no . . .
C6 P1 C7 C8 104.8(4) no . . .
C6 P1 C7 C12 -74.1(4) no . . .
C7 P1 C6 C1 146.6(3) no . . .
C7 P1 C6 C5 -31.5(4) no . . .
C6 P1 C13 C14 -4.7(4) no . . .
C6 P1 C13 C18 179.0(3) no . . .
C13 P1 C6 C1 -104.4(3) no . . .
C13 P1 C6 C5 77.5(4) no . . .
C7 P1 C13 C14 106.2(4) no . . .
C7 P1 C13 C18 -70.1(3) no . . .
C13 P1 C7 C8 -7.3(4) no . . .
C13 P1 C7 C12 173.8(3) no . . .
Pd2 P2 C34 C29 20.3(3) no . . .
Pd2 P2 C34 C33 -159.1(3) no . . .
Pd2 P2 C35 C36 -99.4(3) no . . .
Pd2 P2 C35 C40 74.5(4) no . . .
Pd2 P2 C41 C42 -5.7(4) no . . .
Pd2 P2 C41 C46 177.6(2) no . . .
C34 P2 C35 C36 150.6(3) no . . .
C34 P2 C35 C40 -35.5(4) no . . .
C35 P2 C34 C29 141.9(3) no . . .
C35 P2 C34 C33 -37.5(4) no . . .
C34 P2 C41 C42 108.1(3) no . . .
C34 P2 C41 C46 -68.6(3) no . . .
C41 P2 C34 C29 -106.7(3) no . . .
C41 P2 C34 C33 73.9(3) no . . .
C35 P2 C41 C42 -140.9(3) no . . .
C35 P2 C41 C46 42.4(4) no . . .
C41 P2 C35 C36 38.0(4) no . . .
C41 P2 C35 C40 -148.1(3) no . . .
O1 O1 C59 O1 -0.0(10) no 3_466 . 3_466
O1 O1 C59 C60 104.8(16) no 3_466 . .
O1 O1 C59 C61 103(3) no 3_466 . 3_466
O1 O1 C59 C62 50(3) no 3_466 . 3_466
C59 O1 O1 C59 0.0(7) no . 3_466 .
C59 O1 O1 C61 -27.0(8) no . 3_466 3_466
C59 O1 O1 C61 153.0(15) no . 3_466 .
O1 O1 C59 O1 -0.0(10) no 3_466 3_466 3_466
O1 O1 C59 C60 91.8(16) no 3_466 3_466 3_466
O1 O1 C59 C61 55.5(18) no 3_466 3_466 .
O1 O1 C59 C62 147.8(16) no 3_466 3_466 .
C59 O1 O1 C59 -0.0(7) no 3_466 3_466 3_466
C59 O1 O1 C61 153.0(15) no 3_466 3_466 3_466
C59 O1 O1 C61 -27.0(8) no 3_466 3_466 .
O1 O1 C61 O1 -0.0(12) no 3_466 . 3_466
O1 O1 C61 C59 -110(3) no 3_466 . 3_466
O1 O1 C61 C60 148(4) no 3_466 . 3_466
O1 O1 C61 C62 -171(3) no 3_466 . .
C61 O1 O1 C59 27.0(14) no . 3_466 3_466
C61 O1 O1 C59 -153.0(18) no . 3_466 .
C61 O1 O1 C61 -0.0(13) no . 3_466 .
O1 O1 C61 O1 0.0(10) no 3_466 3_466 3_466
O1 O1 C61 C59 -67(3) no 3_466 3_466 .
O1 O1 C61 C60 118(5) no 3_466 3_466 .
O1 O1 C61 C62 -15(4) no 3_466 3_466 3_466
C61 O1 O1 C59 -153.0(18) no 3_466 3_466 3_466
C61 O1 O1 C59 27.0(14) no 3_466 3_466 .
C61 O1 O1 C61 0.0(13) no 3_466 3_466 3_466
C59 O1 C59 O1 0.0(15) no . 3_466 3_466
C59 O1 C59 C60 92(2) no . 3_466 3_466
C59 O1 C59 C61 56(3) no . 3_466 .
C59 O1 C59 C62 147.8(18) no . 3_466 .
C59 O1 C59 O1 -0.0(15) no 3_466 . 3_466
C59 O1 C59 C60 105(2) no 3_466 . .
C59 O1 C59 C61 103(3) no 3_466 . 3_466
C59 O1 C59 C62 50(4) no 3_466 . 3_466
C59 O1 C61 O1 -26.6(15) no . . 3_466
C59 O1 C61 C59 -136.8(19) no . . 3_466
C59 O1 C61 C60 122(3) no . . 3_466
C59 O1 C61 C62 162.7(15) no . . .
C61 O1 C59 O1 23.1(13) no . . 3_466
C61 O1 C59 C60 127.9(17) no . . .
C61 O1 C59 C61 126(3) no . . 3_466
C61 O1 C59 C62 73(3) no . . 3_466
C59 O1 C61 O1 67(3) no . 3_466 3_466
C59 O1 C61 C59 -0.0(19) no . 3_466 .
C59 O1 C61 C60 -174(7) no . 3_466 .
C59 O1 C61 C62 52(4) no . 3_466 3_466
C61 O1 C59 O1 -103(3) no 3_466 . 3_466
C61 O1 C59 C60 2(3) no 3_466 . .
C61 O1 C59 C61 -0(2) no 3_466 . 3_466
C61 O1 C59 C62 -53(3) no 3_466 . 3_466
C59 O1 C61 O1 110(3) no 3_466 . 3_466
C59 O1 C61 C59 0.0(16) no 3_466 . 3_466
C59 O1 C61 C60 -101(4) no 3_466 . 3_466
C59 O1 C61 C62 -61(2) no 3_466 . .
C61 O1 C59 O1 -56(3) no . 3_466 3_466
C61 O1 C59 C60 36.3(19) no . 3_466 3_466
C61 O1 C59 C61 0.0(17) no . 3_466 .
C61 O1 C59 C62 92(3) no . 3_466 .
C59 O1 C61 O1 -33(2) no 3_466 3_466 3_466
C59 O1 C61 C59 -100(3) no 3_466 3_466 .
C59 O1 C61 C60 86(5) no 3_466 3_466 .
C59 O1 C61 C62 -48(5) no 3_466 3_466 3_466
C61 O1 C59 O1 35(3) no 3_466 3_466 3_466
C61 O1 C59 C60 127(3) no 3_466 3_466 3_466
C61 O1 C59 C61 91(3) no 3_466 3_466 .
C61 O1 C59 C62 -177(3) no 3_466 3_466 .
C61 O1 C61 O1 0(2) no . 3_466 3_466
C61 O1 C61 C59 -67(4) no . 3_466 .
C61 O1 C61 C60 118(5) no . 3_466 .
C61 O1 C61 C62 -15(5) no . 3_466 3_466
C61 O1 C61 O1 0(3) no 3_466 . 3_466
C61 O1 C61 C59 -110(3) no 3_466 . 3_466
C61 O1 C61 C60 148(3) no 3_466 . 3_466
C61 O1 C61 C62 -171(3) no 3_466 . .
Pd1 N1 C1 C2 148.6(3) no . . .
Pd1 N1 C1 C6 -29.3(4) no . . .
Pd1 N1 C19 N2 14.4(5) no . . .
C1 N1 C19 N2 -173.0(3) no . . .
C19 N1 C1 C2 -24.7(6) no . . .
C19 N1 C1 C6 157.4(3) no . . .
Pd2 N2 C19 N1 28.9(5) no . . .
Pd2 N2 C20 C21 11.1(5) no . . .
Pd2 N2 C20 C25 -164.1(3) no . . .
C19 N2 C20 C21 -152.3(4) no . . .
C19 N2 C20 C25 32.5(6) no . . .
C20 N2 C19 N1 -168.8(3) no . . .
C25 N3 C28 C27 0.5(7) no . . .
C28 N3 C25 C20 -179.8(4) no . . .
C28 N3 C25 C24 2.3(6) no . . .
Pd2 N4 C29 C30 154.6(3) no . . .
Pd2 N4 C29 C34 -25.2(4) no . . .
Pd2 N4 C47 N5 18.7(5) no . . .
C29 N4 C47 N5 -170.1(3) no . . .
C47 N4 C29 C30 -17.2(5) no . . .
C47 N4 C29 C34 163.0(3) no . . .
Pd1 N5 C47 N4 21.4(5) no . . .
Pd1 N5 C48 C49 -65.4(4) no . . .
Pd1 N5 C48 C53 112.7(4) no . . .
C47 N5 C48 C49 127.4(4) no . . .
C47 N5 C48 C53 -54.5(5) no . . .
C48 N5 C47 N4 -173.3(4) no . . .
C53 N6 C56 C55 -0.3(8) no . . .
C56 N6 C53 C48 -179.2(5) no . . .
C56 N6 C53 C52 -1.0(7) no . . .
N1 C1 C2 C3 180.0(4) no . . .
N1 C1 C6 P1 2.6(5) no . . .
N1 C1 C6 C5 -179.2(3) no . . .
C2 C1 C6 P1 -175.4(4) no . . .
C2 C1 C6 C5 2.8(6) no . . .
C6 C1 C2 C3 -2.2(7) no . . .
C1 C2 C3 C4 -0.0(8) no . . .
C2 C3 C4 C5 1.6(9) no . . .
C3 C4 C5 C6 -1.0(8) no . . .
C4 C5 C6 P1 176.8(4) no . . .
C4 C5 C6 C1 -1.2(7) no . . .
P1 C7 C8 C9 179.5(3) no . . .
P1 C7 C12 C11 178.8(4) no . . .
C8 C7 C12 C11 -0.2(8) no . . .
C12 C7 C8 C9 -1.6(7) no . . .
C7 C8 C9 C10 1.1(8) no . . .
C8 C9 C10 C11 1.2(9) no . . .
C9 C10 C11 C12 -3.0(9) no . . .
C10 C11 C12 C7 2.5(10) no . . .
P1 C13 C14 C15 -178.3(3) no . . .
P1 C13 C18 C17 176.9(4) no . . .
C14 C13 C18 C17 0.4(8) no . . .
C18 C13 C14 C15 -2.0(8) no . . .
C13 C14 C15 C16 1.0(9) no . . .
C14 C15 C16 C17 1.7(9) no . . .
C15 C16 C17 C18 -3.3(10) no . . .
C16 C17 C18 C13 2.3(11) no . . .
N2 C20 C21 C22 -178.5(4) no . . .
N2 C20 C25 N3 1.1(6) no . . .
N2 C20 C25 C24 179.1(4) no . . .
C21 C20 C25 N3 -174.2(4) no . . .
C21 C20 C25 C24 3.8(6) no . . .
C25 C20 C21 C22 -3.0(7) no . . .
C20 C21 C22 C23 0.4(8) no . . .
C21 C22 C23 C24 1.5(8) no . . .
C22 C23 C24 C25 -0.6(7) no . . .
C22 C23 C24 C26 178.4(5) no . . .
C23 C24 C25 N3 175.8(4) no . . .
C23 C24 C25 C20 -2.1(6) no . . .
C23 C24 C26 C27 -177.7(4) no . . .
C25 C24 C26 C27 1.3(6) no . . .
C26 C24 C25 N3 -3.2(6) no . . .
C26 C24 C25 C20 178.9(4) no . . .
C24 C26 C27 C28 1.3(7) no . . .
C26 C27 C28 N3 -2.3(8) no . . .
N4 C29 C30 C31 -178.5(3) no . . .
N4 C29 C34 P2 1.3(4) no . . .
N4 C29 C34 C33 -179.3(3) no . . .
C30 C29 C34 P2 -178.5(3) no . . .
C30 C29 C34 C33 0.9(5) no . . .
C34 C29 C30 C31 1.4(5) no . . .
C29 C30 C31 C32 -2.7(6) no . . .
C30 C31 C32 C33 1.7(7) no . . .
C31 C32 C33 C34 0.6(7) no . . .
C32 C33 C34 P2 177.5(4) no . . .
C32 C33 C34 C29 -1.8(6) no . . .
P2 C35 C36 C37 174.9(3) no . . .
P2 C35 C40 C39 -176.3(3) no . . .
C36 C35 C40 C39 -2.3(7) no . . .
C40 C35 C36 C37 1.0(7) no . . .
C35 C36 C37 C38 0.4(9) no . . .
C36 C37 C38 C39 -0.6(11) no . . .
C37 C38 C39 C40 -0.6(11) no . . .
C38 C39 C40 C35 2.1(9) no . . .
P2 C41 C42 C43 -177.0(3) no . . .
P2 C41 C46 C45 177.1(3) no . . .
C42 C41 C46 C45 0.4(7) no . . .
C46 C41 C42 C43 -0.1(7) no . . .
C41 C42 C43 C44 -0.9(9) no . . .
C42 C43 C44 C45 1.6(9) no . . .
C43 C44 C45 C46 -1.3(8) no . . .
C44 C45 C46 C41 0.3(8) no . . .
N5 C48 C49 C50 178.5(4) no . . .
N5 C48 C53 N6 -0.8(6) no . . .
N5 C48 C53 C52 -179.1(4) no . . .
C49 C48 C53 N6 177.3(4) no . . .
C49 C48 C53 C52 -1.0(6) no . . .
C53 C48 C49 C50 0.3(7) no . . .
C48 C49 C50 C51 0.4(8) no . . .
C49 C50 C51 C52 -0.4(10) no . . .
C50 C51 C52 C53 -0.2(10) no . . .
C50 C51 C52 C54 -178.9(6) no . . .
C51 C52 C53 N6 -177.3(5) no . . .
C51 C52 C53 C48 0.9(8) no . . .
C51 C52 C54 C55 178.0(6) no . . .
C53 C52 C54 C55 -0.7(9) no . . .
C54 C52 C53 N6 1.5(8) no . . .
C54 C52 C53 C48 179.7(5) no . . .
C52 C54 C55 C56 -0.4(10) no . . .
C54 C55 C56 N6 1.1(10) no . . .
O1 C59 C60 C61 -2.2(13) no . . 3_466
O1 C59 C60 C62 -136.7(16) no . . 3_466
O1 C59 C61 O1 -50.0(14) no . 3_466 3_466
O1 C59 C61 O1 0.0(8) no . 3_466 .
O1 C59 C61 C60 177(3) no . 3_466 .
O1 C59 C61 C62 -146.4(16) no . 3_466 3_466
O1 C59 C62 C60 74(3) no . 3_466 .
O1 C59 C62 C61 41.2(18) no . 3_466 3_466
O1 C59 C60 C61 49.9(16) no 3_466 . 3_466
O1 C59 C60 C62 -84.6(16) no 3_466 . 3_466
O1 C59 C61 O1 -0.0(7) no 3_466 3_466 3_466
O1 C59 C61 O1 50.0(13) no 3_466 3_466 .
O1 C59 C61 C60 -133(2) no 3_466 3_466 .
O1 C59 C61 C62 -96.5(14) no 3_466 3_466 3_466
O1 C59 C62 C60 109.9(14) no 3_466 3_466 .
O1 C59 C62 C61 77.3(19) no 3_466 3_466 3_466
C60 C59 C61 O1 133(2) no . 3_466 3_466
C60 C59 C61 O1 -177(3) no . 3_466 .
C60 C59 C61 C60 -0.0(10) no . 3_466 .
C60 C59 C61 C62 36(3) no . 3_466 3_466
C61 C59 C60 C61 0(3) no 3_466 . 3_466
C61 C59 C60 C62 -134(4) no 3_466 . 3_466
C60 C59 C62 C60 0.0(9) no . 3_466 .
C60 C59 C62 C61 -32.6(19) no . 3_466 3_466
C62 C59 C60 C61 134(3) no 3_466 . 3_466
C62 C59 C60 C62 0.0(12) no 3_466 . 3_466
C61 C59 C62 C60 33(3) no 3_466 3_466 .
C61 C59 C62 C61 0.0(17) no 3_466 3_466 3_466
C62 C59 C61 O1 96.5(15) no 3_466 3_466 3_466
C62 C59 C61 O1 146.4(16) no 3_466 3_466 .
C62 C59 C61 C60 -36(3) no 3_466 3_466 .
C62 C59 C61 C62 0.0(10) no 3_466 3_466 3_466
C59 C60 C61 O1 -88(4) no . 3_466 3_466
C59 C60 C61 O1 174(7) no . 3_466 .
C59 C60 C61 C59 0.0(19) no . 3_466 .
C59 C60 C61 C62 -38(3) no . 3_466 3_466
C59 C60 C62 C59 0.0(9) no . 3_466 .
C59 C60 C62 C61 17.6(10) no . 3_466 3_466
C61 C60 C62 C59 -17.6(13) no 3_466 3_466 .
C61 C60 C62 C61 0.0(12) no 3_466 3_466 3_466
C62 C60 C61 O1 -51(3) no 3_466 3_466 3_466
C62 C60 C61 O1 -148(5) no 3_466 3_466 .
C62 C60 C61 C59 38(3) no 3_466 3_466 .
C62 C60 C61 C62 0.0(11) no 3_466 3_466 3_466
O1 C61 C62 C59 75.6(17) no . . 3_466
O1 C61 C62 C60 -146(2) no . . 3_466
O1 C61 C62 C59 63(4) no 3_466 . 3_466
O1 C61 C62 C60 -158(5) no 3_466 . 3_466
C59 C61 C62 C59 0.0(19) no 3_466 . 3_466
C59 C61 C62 C60 138(3) no 3_466 . 3_466
C60 C61 C62 C59 -138(3) no 3_466 . 3_466
C60 C61 C62 C60 -0.0(11) no 3_466 . 3_466
